CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191536_s0_p0 (105327)

Formula C₄₅H₇₅NO₁₇

MW 902.08

InChIKey DMUPZSDWJVULSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 63

Number_Rings 9

Number_Bonds 146

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 27

ONatoms 18

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.8

logP -0.8318

PSA 278.94

MR 224.851

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -770.19417

PM7_Total_Energy_ev -11747.03483

PM7_Electronic_Energy_ev -151823.60949

PM7_Dipole_Debye 11.35419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 800.3

PM7_COSMO_Volue_cubic_ang 1078.18

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 2.0009325230511315

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CN5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)O

InChI 1/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3

InChI_3D 1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-/m0/s1

AuxInfo 1/0/N:39,40,41,42,1,2,4,5,3,7,6,8,10,9,11,43,44,45,17,18,12,20,13,14,15,19,30,31,32,16,24,25,21,22,23,27,28,26,29,34,33,35,36,37,38,46,58,59,60,54,55,51,52,53,56,57,61,48,49,50,62,63,47/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;;;;s21;s22;s23;s21;s23;s22;s24;s25;s26;s27;s28;s29;s7s12s14;s6s15s16;s8s18;s17;s18;s36;s37;s30;s31;s32;s11s38;s19s38;s30s33;s31s35;s32s34;s21;s22;s23;s24;s25;s27;s28;s43;s44;s45;s20s34;s26s35;s29s33;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-16.0141,-7.9634,0;-12.587,-12.1372,0;-10.4748,-8.343,0;-16.6638,-8.7236,0;-11.6032,-12.3168,0;-11.3417,-7.8445,0;-15.0298,-8.1402,0;-9.6067,-7.8465,0;-12.9288,-11.1974,0;-16.3258,-9.6703,0;-10.9547,-11.5488,0;-11.3405,-6.8393,0;-14.6918,-9.0869,0;-9.6055,-6.8413,0;-12.2802,-10.4294,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-16.3434,-11.4202,0;-9.8367,-12.8952,0;-11.9436,-5.1965,0;-1.7445,.0029,0;-1.76,-2.013,0;-15.3381,-9.8567,0;-11.2899,-10.6012,0;-10.4724,-6.3326,0;-15.4071,-6.322,0;-14.3111,-12.4373,0;-9.8336,-9.1104,0;-17.7778,-7.374,0;-12.2102,-13.9582,0;-14.0442,-7.9716,0;-7.8826,-7.5463,0;-16.3535,-12.4201,0;-9.1978,-13.6645,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-11.9389,-9.4894,0;-14.0507,-9.8543,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-16.4453,-7.7103,0;-12.5891,-12.6372,0;-10.7962,-8.726,0;-17.0986,-8.9705,0;-11.1713,-12.5686,0;-11.8341,-7.7576,0;-15.0277,-7.6402,0;-9.4371,-8.3169,0;-13.3621,-11.4468,0;-16.8189,-9.7531,0;-10.5199,-11.3019,0;-11.8328,-6.9265,0;-14.2578,-8.8387,0;-9.1134,-6.9297,0;-12.713,-10.1789,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-16.8434,-11.4152,0;-15.8434,-11.4252,0;-10.2214,-13.2146,0;-9.452,-12.5757,0;-11.4742,-5.0242,0;-12.413,-5.3688,0;-2.1776,.2528,0;-15.7265,-5.9373,0;-14.4831,-12.9068,0;-10.0056,-9.5799,0;-18.2709,-7.4569,0;-11.8907,-14.3428,0;-13.8707,-7.5027,0;-7.562,-7.93,0;-16.789,-12.6658,0;-9.3713,-14.1334,0;-11.9679,-3.8739,0;

Duplicates ChEBI191536_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.sdf

Formula	C₄₅H₇₅NO₁₇
MW	902.08
InChIKey	DMUPZSDWJVULSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	63
Number_Rings	9
Number_Bonds	146
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	27
ONatoms	18
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.8
logP	-0.8318
PSA	278.94
MR	224.851
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-770.19417
PM7_Total_Energy_ev	-11747.03483
PM7_Electronic_Energy_ev	-151823.60949
PM7_Dipole_Debye	11.35419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	800.3
PM7_COSMO_Volue_cubic_ang	1078.18
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	2.0009325230511315
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CN5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
InChI	1/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3
InChI_3D	1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-/m0/s1
AuxInfo	1/0/N:39,40,41,42,1,2,4,5,3,7,6,8,10,9,11,43,44,45,17,18,12,20,13,14,15,19,30,31,32,16,24,25,21,22,23,27,28,26,29,34,33,35,36,37,38,46,58,59,60,54,55,51,52,53,56,57,61,48,49,50,62,63,47/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;;;;s21;s22;s23;s21;s23;s22;s24;s25;s26;s27;s28;s29;s7s12s14;s6s15s16;s8s18;s17;s18;s36;s37;s30;s31;s32;s11s38;s19s38;s30s33;s31s35;s32s34;s21;s22;s23;s24;s25;s27;s28;s43;s44;s45;s20s34;s26s35;s29s33;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-16.0141,-7.9634,0;-12.587,-12.1372,0;-10.4748,-8.343,0;-16.6638,-8.7236,0;-11.6032,-12.3168,0;-11.3417,-7.8445,0;-15.0298,-8.1402,0;-9.6067,-7.8465,0;-12.9288,-11.1974,0;-16.3258,-9.6703,0;-10.9547,-11.5488,0;-11.3405,-6.8393,0;-14.6918,-9.0869,0;-9.6055,-6.8413,0;-12.2802,-10.4294,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-16.3434,-11.4202,0;-9.8367,-12.8952,0;-11.9436,-5.1965,0;-1.7445,.0029,0;-1.76,-2.013,0;-15.3381,-9.8567,0;-11.2899,-10.6012,0;-10.4724,-6.3326,0;-15.4071,-6.322,0;-14.3111,-12.4373,0;-9.8336,-9.1104,0;-17.7778,-7.374,0;-12.2102,-13.9582,0;-14.0442,-7.9716,0;-7.8826,-7.5463,0;-16.3535,-12.4201,0;-9.1978,-13.6645,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-11.9389,-9.4894,0;-14.0507,-9.8543,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-16.4453,-7.7103,0;-12.5891,-12.6372,0;-10.7962,-8.726,0;-17.0986,-8.9705,0;-11.1713,-12.5686,0;-11.8341,-7.7576,0;-15.0277,-7.6402,0;-9.4371,-8.3169,0;-13.3621,-11.4468,0;-16.8189,-9.7531,0;-10.5199,-11.3019,0;-11.8328,-6.9265,0;-14.2578,-8.8387,0;-9.1134,-6.9297,0;-12.713,-10.1789,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-16.8434,-11.4152,0;-15.8434,-11.4252,0;-10.2214,-13.2146,0;-9.452,-12.5757,0;-11.4742,-5.0242,0;-12.413,-5.3688,0;-2.1776,.2528,0;-15.7265,-5.9373,0;-14.4831,-12.9068,0;-10.0056,-9.5799,0;-18.2709,-7.4569,0;-11.8907,-14.3428,0;-13.8707,-7.5027,0;-7.562,-7.93,0;-16.789,-12.6658,0;-9.3713,-14.1334,0;-11.9679,-3.8739,0;
Duplicates	ChEBI191536_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191536_s0_p0.sdf