CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14779 (12022)

Formula C₄₃H₄₆N₂O₅S

MW 702.91

InChIKey HKJMCBYPVCGZFB-HLAJSUDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.7

logP 10.3706

PSA 120.95

MR 207.915

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.15872

PM7_Total_Energy_ev -7929.81539

PM7_Electronic_Energy_ev -84600.51557

PM7_Dipole_Debye 3.49835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 730.44

PM7_COSMO_Volue_cubic_ang 871.23

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.5253808948004837

OPENEYE_Name 2-[[4-[(2~{R})-2-[4-(4-~{tert}-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid

SMILES c1cc(ccc1c2ccc(cc2)C(C)(C)C)C(C(=O)Nc3ccc(cc3)c4c(cc(cc4C)C)C)Cc5ccc(cc5)C(=O)NCCS(=O)(=O)O

Canonical_SMILES O=C([C@@H](c1ccc(cc1)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(=O)NCCS(=O)(=O)O)Nc1ccc(cc1)c1c(C)cc(cc1C)C

InChI 1/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/f/h44-45,48H

InChI_3D 1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1

AuxInfo 1/1/N:33,34,35,36,37,38,13,14,7,8,1,2,9,10,3,4,5,6,11,12,15,16,40,41,17,18,39,27,28,29,24,19,20,25,21,23,26,30,42,22,31,32,43,45,44,46,47,48,49,50,51/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(29,30)(48,49,50)/F:33,34,35,36,37,38,13,14,7,8,1,2,9,10,3,4,5,6,11,12,15,16,40,41,17,18,39,27,28,29,24,19,20,25,21,23,26,30,42,22,31,32,43,45,44,46,47,50,48,49,51/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(29,30)(49,50)/CRV:51.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d7;s8;d5;s6;;;s1d2;s3d4s19;s5d6;s21;s7d8;s13d14;s9d10;s11d12;d17s18;s17d22;d18s22;s15d16;s23;;s27;s28;s29;;;;s24;;s40;s25s32s39;s26s36s37s38;s30s32;s31s40;d31;d32;;;;s41d48d49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s44;s45;s50;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;.0015,7.7733,0;-1.7335,7.7733,0;3.5129,2.8929,0;3.5129,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;2.5077,2.8929,0;2.5077,4.6279,0;.0015,6.7681,0;-1.7335,6.7681,0;-1.7381,11.5209,0;-.003,11.5259,0;;0,-1,0;-.866,8.2708,0;-.866,10.0208,0;4.0104,3.7604,0;2,3.7604,0;0,2.0104,0;0,-3.0104,0;-.875,12.0259,0;-1.738,10.5208,0;.0059,10.5208,0;-.866,6.2604,0;5.0104,3.7604,0;0,4.7604,0;-.8794,13.0259,0;-2.6033,10.0195,0;.8734,10.0234,0;1,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;1,3.7604,0;6.5104,4.6264,0;7.5104,4.6264,0;0,3.7604,0;0,-4.0104,0;-.866,5.2604,0;5.5104,4.6264,0;5.5104,2.8944,0;.866,5.2604,0;8.5104,5.6264,0;8.5104,3.6264,0;9.5104,4.6264,0;8.5104,4.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;.4341,8.0239,0;-2.1662,8.0239,0;3.7635,2.4603,0;3.7635,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.259,2.4592,0;2.259,5.0616,0;.4352,6.5194,0;-2.1673,6.5194,0;-2.1718,11.7696,0;.4286,11.7785,0;-.3794,13.0281,0;-1.3794,13.0237,0;-.8816,13.5259,0;-2.3527,9.5869,0;-2.854,10.4522,0;-3.0359,9.7689,0;1.1222,10.4571,0;1.3072,9.7746,0;.6247,9.5896,0;1,-3.5104,0;1,-4.5104,0;1.5,-4.0104,0;-1,-4.5104,0;-1,-3.5104,0;-1.5,-4.0104,0;.5,-5.0104,0;-.5,-5.0104,0;0,-5.5104,0;1,3.2604,0;1,4.2604,0;6.5104,4.1264,0;6.5104,5.1264,0;7.5104,5.1264,0;7.5104,4.1264,0;-.5,3.7604,0;-1.299,5.0104,0;5.2604,5.0594,0;9.7604,5.0594,0;

Duplicates DB14779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.sdf

Formula	C₄₃H₄₆N₂O₅S
MW	702.91
InChIKey	HKJMCBYPVCGZFB-HLAJSUDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.7
logP	10.3706
PSA	120.95
MR	207.915
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.15872
PM7_Total_Energy_ev	-7929.81539
PM7_Electronic_Energy_ev	-84600.51557
PM7_Dipole_Debye	3.49835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	730.44
PM7_COSMO_Volue_cubic_ang	871.23
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.5253808948004837
OPENEYE_Name	2-[[4-[(2~{R})-2-[4-(4-~{tert}-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid
SMILES	c1cc(ccc1c2ccc(cc2)C(C)(C)C)C(C(=O)Nc3ccc(cc3)c4c(cc(cc4C)C)C)Cc5ccc(cc5)C(=O)NCCS(=O)(=O)O
Canonical_SMILES	O=C([C@@H](c1ccc(cc1)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(=O)NCCS(=O)(=O)O)Nc1ccc(cc1)c1c(C)cc(cc1C)C
InChI	1/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/f/h44-45,48H
InChI_3D	1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1
AuxInfo	1/1/N:33,34,35,36,37,38,13,14,7,8,1,2,9,10,3,4,5,6,11,12,15,16,40,41,17,18,39,27,28,29,24,19,20,25,21,23,26,30,42,22,31,32,43,45,44,46,47,48,49,50,51/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(29,30)(48,49,50)/F:33,34,35,36,37,38,13,14,7,8,1,2,9,10,3,4,5,6,11,12,15,16,40,41,17,18,39,27,28,29,24,19,20,25,21,23,26,30,42,22,31,32,43,45,44,46,47,50,48,49,51/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(25,26)(29,30)(49,50)/CRV:51.6/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d7;s8;d5;s6;;;s1d2;s3d4s19;s5d6;s21;s7d8;s13d14;s9d10;s11d12;d17s18;s17d22;d18s22;s15d16;s23;;s27;s28;s29;;;;s24;;s40;s25s32s39;s26s36s37s38;s30s32;s31s40;d31;d32;;;;s41d48d49s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s44;s45;s50;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;.0015,7.7733,0;-1.7335,7.7733,0;3.5129,2.8929,0;3.5129,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;2.5077,2.8929,0;2.5077,4.6279,0;.0015,6.7681,0;-1.7335,6.7681,0;-1.7381,11.5209,0;-.003,11.5259,0;;0,-1,0;-.866,8.2708,0;-.866,10.0208,0;4.0104,3.7604,0;2,3.7604,0;0,2.0104,0;0,-3.0104,0;-.875,12.0259,0;-1.738,10.5208,0;.0059,10.5208,0;-.866,6.2604,0;5.0104,3.7604,0;0,4.7604,0;-.8794,13.0259,0;-2.6033,10.0195,0;.8734,10.0234,0;1,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;1,3.7604,0;6.5104,4.6264,0;7.5104,4.6264,0;0,3.7604,0;0,-4.0104,0;-.866,5.2604,0;5.5104,4.6264,0;5.5104,2.8944,0;.866,5.2604,0;8.5104,5.6264,0;8.5104,3.6264,0;9.5104,4.6264,0;8.5104,4.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;.4341,8.0239,0;-2.1662,8.0239,0;3.7635,2.4603,0;3.7635,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.259,2.4592,0;2.259,5.0616,0;.4352,6.5194,0;-2.1673,6.5194,0;-2.1718,11.7696,0;.4286,11.7785,0;-.3794,13.0281,0;-1.3794,13.0237,0;-.8816,13.5259,0;-2.3527,9.5869,0;-2.854,10.4522,0;-3.0359,9.7689,0;1.1222,10.4571,0;1.3072,9.7746,0;.6247,9.5896,0;1,-3.5104,0;1,-4.5104,0;1.5,-4.0104,0;-1,-4.5104,0;-1,-3.5104,0;-1.5,-4.0104,0;.5,-5.0104,0;-.5,-5.0104,0;0,-5.5104,0;1,3.2604,0;1,4.2604,0;6.5104,4.1264,0;6.5104,5.1264,0;7.5104,5.1264,0;7.5104,4.1264,0;-.5,3.7604,0;-1.299,5.0104,0;5.2604,5.0594,0;9.7604,5.0594,0;
Duplicates	DB14779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14779.sdf