CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3865 (1530)

Formula C₃₂H₅₂O₉

MW 580.76

InChIKey CDJCQFDFKCXDKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 2.3428

PSA 138.07

MR 150.845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.21008

PM7_Total_Energy_ev -7291.72749

PM7_Electronic_Energy_ev -80156.85622

PM7_Dipole_Debye 4.29961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 541.82

PM7_COSMO_Volue_cubic_ang 710.75

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 10.678

PM7_Global_Hardness_ev 5.339

PM7_Global_Softness_ev 0.1873009926952613

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.33475

PM7_Electrophilicity_ev 1.7696580820378347

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-2-[(1~{S},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{S},18~{S})-14,18-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(C(CC(CC6(CC5)O)OC7C(C(C(CO7)O)O)O)O)C)C

Canonical_SMILES C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C

InChI 1/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3

InChI_3D 1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1

AuxInfo 1/0/N:29,30,31,32,3,2,1,4,5,6,8,7,9,10,11,16,17,19,12,13,14,21,18,20,15,22,23,24,25,26,27,28,37,36,38,39,40,33,34,41,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;;;s2;s1s12;s7s12;;s3s10;s15;s7s15;s8s9;s8;s11;s21;s22;s23;s4s14s15;s13s20;s5s9s26;s6s17;s16;s17;s25;s26;s11s24;s10s28;s18s28;s20;s21;s22;s23;s27;s19s24;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;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0259,-1.751,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-.8702,.5038,0;-11.3405,-6.8393,0;-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;-7.7764,-2.7522,0;-11.3417,-7.8445,0;-10.4748,-8.343,0;-9.6067,-7.8465,0;-9.6055,-6.8413,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-10.4724,-6.3326,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.8979,-1.4088,0;-11.9389,-9.4894,0;-9.3527,-9.686,0;-7.8826,-7.5463,0;-6.0425,-3.7774,0;-9.2587,-5.9034,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-11.8328,-6.9265,0;-11.5128,-6.3699,0;-4.7317,-3.5314,0;-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;-7.4532,-2.3707,0;-11.8341,-7.7576,0;-10.7962,-8.726,0;-9.4371,-8.3169,0;-9.1134,-6.9297,0;.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;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-8.7257,-.9394,0;-12.4313,-9.5766,0;-9.5248,-10.1555,0;-7.562,-7.93,0;-6.0395,-3.2774,0;

Duplicates ChEBI3865

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.sdf

Formula	C₃₂H₅₂O₉
MW	580.76
InChIKey	CDJCQFDFKCXDKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	2.3428
PSA	138.07
MR	150.845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.21008
PM7_Total_Energy_ev	-7291.72749
PM7_Electronic_Energy_ev	-80156.85622
PM7_Dipole_Debye	4.29961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	541.82
PM7_COSMO_Volue_cubic_ang	710.75
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	10.678
PM7_Global_Hardness_ev	5.339
PM7_Global_Softness_ev	0.1873009926952613
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.33475
PM7_Electrophilicity_ev	1.7696580820378347
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2-[(1~{S},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{S},18~{S})-14,18-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(CC3C2C(C4(O3)CCC(CO4)C)C)C5C1C6(C(CC(CC6(CC5)O)OC7C(C(C(CO7)O)O)O)O)C)C
Canonical_SMILES	C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C
InChI	1/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3
InChI_3D	1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1
AuxInfo	1/0/N:29,30,31,32,3,2,1,4,5,6,8,7,9,10,11,16,17,19,12,13,14,21,18,20,15,22,23,24,25,26,27,28,37,36,38,39,40,33,34,41,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;;;s2;s1s12;s7s12;;s3s10;s15;s7s15;s8s9;s8;s11;s21;s22;s23;s4s14s15;s13s20;s5s9s26;s6s17;s16;s17;s25;s26;s11s24;s10s28;s18s28;s20;s21;s22;s23;s27;s19s24;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;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;s37;s38;s39;s40;/rC:-6.0259,-1.751,0;-5.1676,-4.2826,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-6.0452,-4.7792,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-.8702,.5038,0;-11.3405,-6.8393,0;-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;-7.7764,-2.7522,0;-11.3417,-7.8445,0;-10.4748,-8.343,0;-9.6067,-7.8465,0;-9.6055,-6.8413,0;-4.2692,-1.7735,0;-6.9055,-3.2632,0;-6.9114,-4.2723,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-3.4698,-2.3742,0;-7.7747,-3.7576,0;-10.4724,-6.3326,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.8979,-1.4088,0;-11.9389,-9.4894,0;-9.3527,-9.686,0;-7.8826,-7.5463,0;-6.0425,-3.7774,0;-9.2587,-5.9034,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;.4887,-.9194,0;.1661,-1.4749,0;-5.456,-.869,0;-4.8135,-.8776,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-11.8328,-6.9265,0;-11.5128,-6.3699,0;-4.7317,-3.5314,0;-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;-7.4532,-2.3707,0;-11.8341,-7.7576,0;-10.7962,-8.726,0;-9.4371,-8.3169,0;-9.1134,-6.9297,0;.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;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-8.7257,-.9394,0;-12.4313,-9.5766,0;-9.5248,-10.1555,0;-7.562,-7.93,0;-6.0395,-3.2774,0;
Duplicates	ChEBI3865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3865.sdf