CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103874 (3992)

Formula C₂₃H₂₂ClN₇O₄S

MW 527.98

InChIKey VHDSIUDQBOQQLE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.8

logP 3.5888

PSA 149.25

MR 134.511

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.21756

PM7_Total_Energy_ev -6048.1596

PM7_Electronic_Energy_ev -60909.75262

PM7_Dipole_Debye 3.20153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 405.5

PM7_COSMO_Volue_cubic_ang 594.3

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.293267590897201

OPENEYE_Name 2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)n1cnnn1

InChI 1/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)/f/h25H

InChI_3D 1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)

AuxInfo 1/1/N:20,1,2,3,4,5,15,7,14,6,8,21,23,22,9,17,10,11,13,16,12,19,18,36,30,24,29,25,26,28,27,32,31,33,34,35/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s14;d14;d15;s16;;s17;s11;s10;s19;d9;s24;d25;s9s12s26;s17s18s23;s16;s19s21;d18;d19;;;s22s29d33d34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:2.3745,-5.3901,0;3.2427,-4.8939,0;1.5077,-4.8913,0;3.2442,-3.8887,0;1.5092,-3.8861,0;-1.7357,8.0117,0;-.8659,8.5156,0;.0038,7.0143,0;-3.512,6.9142,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.7314,7.0117,0;.0082,8.0194,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;-.866,5.5104,0;2.3789,-2.3797,0;0,3.0104,0;-4.1832,6.1728,0;-3.6825,5.3055,0;-2.7022,5.5113,0;-2.5967,6.5104,0;0,2.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.735,2.0001,0;.866,4.5104,0;3.3803,-1.3811,0;1.3803,-1.3782,0;2.3803,-1.3797,0;.8735,8.5207,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;3.6783,-3.6406,0;1.0758,-3.6368,0;-2.1694,8.2604,0;-.8681,9.0156,0;.4364,6.7636,0;-3.6161,7.4032,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.366,5.5104,0;-1.366,5.5104,0;2.8789,-2.3804,0;1.8789,-2.379,0;.5,3.0104,0;-.5,3.0104,0;2.8151,-.1303,0;-1.299,4.2604,0;

Duplicates CHEMBL103874

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.sdf

Formula	C₂₃H₂₂ClN₇O₄S
MW	527.98
InChIKey	VHDSIUDQBOQQLE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.8
logP	3.5888
PSA	149.25
MR	134.511
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.21756
PM7_Total_Energy_ev	-6048.1596
PM7_Electronic_Energy_ev	-60909.75262
PM7_Dipole_Debye	3.20153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	405.5
PM7_COSMO_Volue_cubic_ang	594.3
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.293267590897201
OPENEYE_Name	2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridyl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)Nc2ccc(n(c2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccccc1)n1cnnn1
InChI	1/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)/f/h25H
InChI_3D	1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
AuxInfo	1/1/N:20,1,2,3,4,5,15,7,14,6,8,21,23,22,9,17,10,11,13,16,12,19,18,36,30,24,29,25,26,28,27,32,31,33,34,35/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s14;d14;d15;s16;;s17;s11;s10;s19;d9;s24;d25;s9s12s26;s17s18s23;s16;s19s21;d18;d19;;;s22s29d33d34;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;s30;/rC:2.3745,-5.3901,0;3.2427,-4.8939,0;1.5077,-4.8913,0;3.2442,-3.8887,0;1.5092,-3.8861,0;-1.7357,8.0117,0;-.8659,8.5156,0;.0038,7.0143,0;-3.512,6.9142,0;2.3774,-3.3797,0;-.866,6.5104,0;-1.7314,7.0117,0;.0082,8.0194,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.735,2.0001,0;-.866,5.5104,0;2.3789,-2.3797,0;0,3.0104,0;-4.1832,6.1728,0;-3.6825,5.3055,0;-2.7022,5.5113,0;-2.5967,6.5104,0;0,2.0104,0;2.3818,-.3797,0;-.866,4.5104,0;1.735,2.0001,0;.866,4.5104,0;3.3803,-1.3811,0;1.3803,-1.3782,0;2.3803,-1.3797,0;.8735,8.5207,0;2.3738,-5.8901,0;3.675,-5.1451,0;1.0747,-5.1413,0;3.6783,-3.6406,0;1.0758,-3.6368,0;-2.1694,8.2604,0;-.8681,9.0156,0;.4364,6.7636,0;-3.6161,7.4032,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.366,5.5104,0;-1.366,5.5104,0;2.8789,-2.3804,0;1.8789,-2.379,0;.5,3.0104,0;-.5,3.0104,0;2.8151,-.1303,0;-1.299,4.2604,0;
Duplicates	CHEMBL103874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103874.sdf