CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191828_s0 (105576)

Formula C₃₅H₄₉NO₁₉

MW 787.77

InChIKey SOPCBMVDCMSEPI-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 20

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP -3.95

PSA 320.92

MR 178.122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -813.97932

PM7_Total_Energy_ev -10758.73871

PM7_Electronic_Energy_ev -123824.47528

PM7_Dipole_Debye 7.48328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 679.92

PM7_COSMO_Volue_cubic_ang 888.09

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.8861262835918726

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{R},5~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5-trihydroxy-cyclohexyl] (2~{S},3~{S},3~{a}~{R},4~{S},4'~{R},5'~{R},6~{S},7~{a}~{R})-3,3~{a},4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[3,4,5,6,7,7~{a}-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylate

SMILES c1cc(ccc1C(=O)OC2CC3(C(C4(C(O3)CC(CC4O)C(=O)OC5CC(C(C(C5OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)O)O)O)OCC2C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@@H](C[C@H]([C@H]([C@@H]2O)O)O)OC(=O)[C@H]2C[C@H](O)[C@@]3([C@@H](C2)O[C@@]2([C@H]3O)OC[C@H]([C@@H](C2)OC(=O)c2ccc(cc2)O)C)O)[C@H]([C@H]([C@H]1O)O)NC(=O)C

InChI 1/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/f/h36H

InChI_3D 1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/t13-,16+,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,32-,33-,34+,35+/m1/s1

AuxInfo 1/1/N:34,33,1,2,3,4,11,10,12,13,35,14,16,9,5,15,6,20,21,22,29,19,18,17,24,27,23,25,26,7,8,30,28,32,31,36,52,39,43,45,44,47,49,46,48,37,38,50,51,40,54,53,42,55,41/E:(3,4)(5,6)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;s8s10s11;s14;;s10;s11;s12;s12;s13s16;s17;s20;s24;s21s25;s23;;s27;s17;s18s19s28;s13s28;s9;s16;s29;s9s17;d7;d8;d9;s14s32;s18s32;s29s30;s6;s19;s20;s23;s24;s25;s27;s28;s31;s35;s7s22;s8s21;s26s30;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:.5743,4.8594,0;-1.1357,4.5658,0;.4042,5.8501,0;-1.3058,5.5565,0;-.1965,4.2223,0;-.5367,6.2037,0;-.0273,3.2367,0;-5.9159,-2.1124,0;-12.6385,-4.5722,0;-4.4414,-.9778,0;-5.3039,.5392,0;-6.519,-4.1001,0;-1.5077,.8778,0;-.5077,-.8672,0;-5.309,-.471,0;;-11.0461,-2.7621,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-6.1826,-5.0418,0;-7.5084,-3.9225,0;-.5001,.8726,0;-12.0298,-2.5825,0;-6.8256,-5.8078,0;-7.815,-5.6302,0;-8.1614,-4.6866,0;-12.3717,-1.6428,0;-2.5907,.8375,0;-11.7232,-.8747,0;-10.3975,-1.9941,0;-3.5581,.5304,0;-2.0078,.0085,0;-12.9853,-5.5102,0;1.3452,1.1193,0;-11.126,.7702,0;-11.6529,-4.4035,0;.9109,2.8904,0;-5.277,-2.8817,0;-13.2775,-3.8029,0;-1.5077,-.864,0;-2.6016,-.8047,0;-10.7328,-1.0465,0;-.7059,7.1893,0;-5.5527,2.3862,0;-5.0606,-6.3848,0;-13.7539,-2.8828,0;-7.4276,-7.451,0;-8.7996,-5.8046,0;-13.4937,-.2998,0;-2.9886,1.7549,0;-2.7531,-.0628,0;-10.7848,1.7102,0;-.7962,2.5974,0;-6.9015,-2.2811,0;-9.2795,-3.3403,0;1.0431,4.6856,0;-1.5197,4.2456,0;.7896,6.1686,0;-1.7754,5.7283,0;-4.1235,-1.3637,0;-4.7655,-1.3585,0;-5.7966,.4541,0;-5.4741,1.0094,0;-6.0262,-4.0157,0;-6.517,-3.6001,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-5.801,-.3817,0;.3814,-.3233,0;-10.6141,-3.0139,0;-3.9957,-.2308,0;-4.108,1.4243,0;-5.7486,-4.7936,0;-7.9396,-3.6694,0;-.0296,1.0418,0;-12.0319,-3.0825,0;-6.3929,-6.0583,0;-7.8155,-6.1302,0;-8.5947,-4.9361,0;-12.805,-1.8922,0;-2.1546,1.082,0;-12.1559,-.6242,0;-9.9628,-1.7471,0;-13.4543,-5.3368,0;-12.5163,-5.6836,0;-13.1587,-5.9792,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-10.656,.5996,0;-11.596,.9408,0;-11.3334,-4.7882,0;-.3214,7.5089,0;-5.3805,2.8556,0;-4.568,-6.299,0;-14.0745,-2.499,0;-7.1071,-7.8347,0;-8.9703,-6.2746,0;-13.9863,-.3856,0;-2.6908,2.1566,0;-2.8087,-.5597,0;-10.2924,1.7974,0;

Duplicates ChEBI191828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.sdf

Formula	C₃₅H₄₉NO₁₉
MW	787.77
InChIKey	SOPCBMVDCMSEPI-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	20
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	-3.95
PSA	320.92
MR	178.122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-813.97932
PM7_Total_Energy_ev	-10758.73871
PM7_Electronic_Energy_ev	-123824.47528
PM7_Dipole_Debye	7.48328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	679.92
PM7_COSMO_Volue_cubic_ang	888.09
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.8861262835918726
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R},5~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5-trihydroxy-cyclohexyl] (2~{S},3~{S},3~{a}~{R},4~{S},4'~{R},5'~{R},6~{S},7~{a}~{R})-3,3~{a},4-trihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-spiro[3,4,5,6,7,7~{a}-hexahydrobenzofuran-2,2'-tetrahydropyran]-6-carboxylate
SMILES	c1cc(ccc1C(=O)OC2CC3(C(C4(C(O3)CC(CC4O)C(=O)OC5CC(C(C(C5OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)O)O)O)OCC2C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@@H](C[C@H]([C@H]([C@@H]2O)O)O)OC(=O)[C@H]2C[C@H](O)[C@@]3([C@@H](C2)O[C@@]2([C@H]3O)OC[C@H]([C@@H](C2)OC(=O)c2ccc(cc2)O)C)O)[C@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/f/h36H
InChI_3D	1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)/t13-,16+,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,32-,33-,34+,35+/m1/s1
AuxInfo	1/1/N:34,33,1,2,3,4,11,10,12,13,35,14,16,9,5,15,6,20,21,22,29,19,18,17,24,27,23,25,26,7,8,30,28,32,31,36,52,39,43,45,44,47,49,46,48,37,38,50,51,40,54,53,42,55,41/E:(3,4)(5,6)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;s8s10s11;s14;;s10;s11;s12;s12;s13s16;s17;s20;s24;s21s25;s23;;s27;s17;s18s19s28;s13s28;s9;s16;s29;s9s17;d7;d8;d9;s14s32;s18s32;s29s30;s6;s19;s20;s23;s24;s25;s27;s28;s31;s35;s7s22;s8s21;s26s30;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:.5743,4.8594,0;-1.1357,4.5658,0;.4042,5.8501,0;-1.3058,5.5565,0;-.1965,4.2223,0;-.5367,6.2037,0;-.0273,3.2367,0;-5.9159,-2.1124,0;-12.6385,-4.5722,0;-4.4414,-.9778,0;-5.3039,.5392,0;-6.519,-4.1001,0;-1.5077,.8778,0;-.5077,-.8672,0;-5.309,-.471,0;;-11.0461,-2.7621,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-6.1826,-5.0418,0;-7.5084,-3.9225,0;-.5001,.8726,0;-12.0298,-2.5825,0;-6.8256,-5.8078,0;-7.815,-5.6302,0;-8.1614,-4.6866,0;-12.3717,-1.6428,0;-2.5907,.8375,0;-11.7232,-.8747,0;-10.3975,-1.9941,0;-3.5581,.5304,0;-2.0078,.0085,0;-12.9853,-5.5102,0;1.3452,1.1193,0;-11.126,.7702,0;-11.6529,-4.4035,0;.9109,2.8904,0;-5.277,-2.8817,0;-13.2775,-3.8029,0;-1.5077,-.864,0;-2.6016,-.8047,0;-10.7328,-1.0465,0;-.7059,7.1893,0;-5.5527,2.3862,0;-5.0606,-6.3848,0;-13.7539,-2.8828,0;-7.4276,-7.451,0;-8.7996,-5.8046,0;-13.4937,-.2998,0;-2.9886,1.7549,0;-2.7531,-.0628,0;-10.7848,1.7102,0;-.7962,2.5974,0;-6.9015,-2.2811,0;-9.2795,-3.3403,0;1.0431,4.6856,0;-1.5197,4.2456,0;.7896,6.1686,0;-1.7754,5.7283,0;-4.1235,-1.3637,0;-4.7655,-1.3585,0;-5.7966,.4541,0;-5.4741,1.0094,0;-6.0262,-4.0157,0;-6.517,-3.6001,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-5.801,-.3817,0;.3814,-.3233,0;-10.6141,-3.0139,0;-3.9957,-.2308,0;-4.108,1.4243,0;-5.7486,-4.7936,0;-7.9396,-3.6694,0;-.0296,1.0418,0;-12.0319,-3.0825,0;-6.3929,-6.0583,0;-7.8155,-6.1302,0;-8.5947,-4.9361,0;-12.805,-1.8922,0;-2.1546,1.082,0;-12.1559,-.6242,0;-9.9628,-1.7471,0;-13.4543,-5.3368,0;-12.5163,-5.6836,0;-13.1587,-5.9792,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-10.656,.5996,0;-11.596,.9408,0;-11.3334,-4.7882,0;-.3214,7.5089,0;-5.3805,2.8556,0;-4.568,-6.299,0;-14.0745,-2.499,0;-7.1071,-7.8347,0;-8.9703,-6.2746,0;-13.9863,-.3856,0;-2.6908,2.1566,0;-2.8087,-.5597,0;-10.2924,1.7974,0;
Duplicates	ChEBI191828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191828_s0.sdf