CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100950_p0 (999)

Formula C₂₅H₂₉N₃O₅S

MW 483.58

InChIKey LYVGWVHFXOYMDJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.0514

PSA 107.56

MR 130.797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.63504

PM7_Total_Energy_ev -5671.73913

PM7_Electronic_Energy_ev -54515.49928

PM7_Dipole_Debye 4.07438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 567.08

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.5194455684007706

OPENEYE_Name 2-[[4-[(dimethylamino)methyl]phenyl]methyl-(4-methoxyphenyl)sulfonyl-amino]-3-methyl-benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C)N(Cc2ccc(cc2)CN(C)C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)CN(C)C

InChI 1/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)

AuxInfo 1/1/N:20,21,22,23,1,3,2,6,7,4,5,8,9,10,11,25,24,15,14,13,17,18,12,16,19,26,28,27,29,32,30,31,33,34/E:(2,3)(8,9)(10,11)(12,13)(14,15)(31,32)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;s6d7;d3;d12s15;s8d9;s10d11;s12;s15;;;;s13;s14;s19;s16s24;s21s22s25;d19;;;s26;s17s23;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7291,5.7604,0;2.5966,4.2579,0;2.5997,6.263,0;3.4672,4.7605,0;-3.476,4.7656,0;-2.6085,6.2681,0;-2.6055,4.263,0;-1.738,5.7655,0;-.8675,1.5027,0;1.732,4.7604,0;3.4731,5.7656,0;.8675,1.5027,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;5.2052,7.7656,0;6.0712,6.2656,0;-4.3391,7.2656,0;.866,4.2604,0;4.3391,6.2656,0;-2.5995,1.4976,0;0,3.7604,0;5.2052,6.7656,0;-1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;-3.467,1.995,0;-4.3391,6.2656,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2958,6.0098,0;2.5959,3.7579,0;2.5982,6.763,0;3.8994,4.5092,0;-3.9094,4.5162,0;-2.6092,6.7681,0;-2.607,3.763,0;-1.3057,6.0168,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7052,7.7656,0;5.7052,7.7656,0;5.2052,8.2656,0;6.3212,6.6986,0;5.8212,5.8326,0;6.5042,6.0156,0;-3.8391,7.2656,0;-4.8391,7.2656,0;-4.3391,7.7656,0;1.116,3.8274,0;.616,4.6934,0;4.0891,6.6986,0;4.5891,5.8326,0;-2.5981,.9976,0;-3.8993,1.7438,0;

Duplicates CHEMBL100950_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.sdf

Formula	C₂₅H₂₉N₃O₅S
MW	483.58
InChIKey	LYVGWVHFXOYMDJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.0514
PSA	107.56
MR	130.797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.63504
PM7_Total_Energy_ev	-5671.73913
PM7_Electronic_Energy_ev	-54515.49928
PM7_Dipole_Debye	4.07438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	567.08
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.5194455684007706
OPENEYE_Name	2-[[4-[(dimethylamino)methyl]phenyl]methyl-(4-methoxyphenyl)sulfonyl-amino]-3-methyl-benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C)N(Cc2ccc(cc2)CN(C)C)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)CN(C)C
InChI	1/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H29N3O5S/c1-18-6-5-7-23(25(29)26-30)24(18)28(17-20-10-8-19(9-11-20)16-27(2)3)34(31,32)22-14-12-21(33-4)13-15-22/h5-15,30H,16-17H2,1-4H3,(H,26,29)
AuxInfo	1/1/N:20,21,22,23,1,3,2,6,7,4,5,8,9,10,11,25,24,15,14,13,17,18,12,16,19,26,28,27,29,32,30,31,33,34/E:(2,3)(8,9)(10,11)(12,13)(14,15)(31,32)/F:m/E:m/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;s6d7;d3;d12s15;s8d9;s10d11;s12;s15;;;;s13;s14;s19;s16s24;s21s22s25;d19;;;s26;s17s23;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7291,5.7604,0;2.5966,4.2579,0;2.5997,6.263,0;3.4672,4.7605,0;-3.476,4.7656,0;-2.6085,6.2681,0;-2.6055,4.263,0;-1.738,5.7655,0;-.8675,1.5027,0;1.732,4.7604,0;3.4731,5.7656,0;.8675,1.5027,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;5.2052,7.7656,0;6.0712,6.2656,0;-4.3391,7.2656,0;.866,4.2604,0;4.3391,6.2656,0;-2.5995,1.4976,0;0,3.7604,0;5.2052,6.7656,0;-1.7379,3.0001,0;-1.366,3.3944,0;-.366,5.1264,0;-3.467,1.995,0;-4.3391,6.2656,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2958,6.0098,0;2.5959,3.7579,0;2.5982,6.763,0;3.8994,4.5092,0;-3.9094,4.5162,0;-2.6092,6.7681,0;-2.607,3.763,0;-1.3057,6.0168,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7052,7.7656,0;5.7052,7.7656,0;5.2052,8.2656,0;6.3212,6.6986,0;5.8212,5.8326,0;6.5042,6.0156,0;-3.8391,7.2656,0;-4.8391,7.2656,0;-4.3391,7.7656,0;1.116,3.8274,0;.616,4.6934,0;4.0891,6.6986,0;4.5891,5.8326,0;-2.5981,.9976,0;-3.8993,1.7438,0;
Duplicates	CHEMBL100950_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100950_p0.sdf