CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189191 (2531246)

Formula C₂₁H₁₉ClN₂O₃S

MW 414.91

InChIKey ICPFGTHYOUKTHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.5668

PSA 74.86

MR 110.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.1103

PM7_Total_Energy_ev -4537.18374

PM7_Electronic_Energy_ev -36978.64323

PM7_Dipole_Debye 7.12584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 379.75

PM7_COSMO_Volue_cubic_ang 478.1

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 3.1842061280523426

OPENEYE_Name ~{N}-benzyl-4-[(2-chlorophenyl)sulfamoyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3Cl)C

Canonical_SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1Cl)Cc1ccccc1

InChI 1/C21H19ClN2O3S/c1-24(15-16-7-3-2-4-8-16)21(25)17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)22/h2-14,23H,15H2,1H3

InChI_3D 1S/C21H19ClN2O3S/c1-24(15-16-7-3-2-4-8-16)21(25)17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)22/h2-14,23H,15H2,1H3

AuxInfo 1/0/N:20,1,2,3,5,4,8,9,13,10,6,7,11,12,21,15,14,17,18,16,19,28,22,23,24,25,26,27/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;s6d7;d8s9;d10;s11d12;d13s16;s14;;s15;s16;s19s20s21;d19;;;s17s22d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3846,11.1406,0;-2.3905,12.1406,0;1.7335,6.7579,0;-.0015,6.7579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5186,10.6406,0;1.7335,7.7631,0;-.0015,7.7631,0;-1.5215,12.6458,0;.866,6.2604,0;0,2.0104,0;-.6495,11.1458,0;.866,8.2708,0;-.6466,12.1509,0;.866,4.5104,0;-.866,4.5104,0;0,3.0104,0;.866,10.2708,0;0,4.0104,0;1.7321,4.0104,0;1.866,9.2708,0;-.134,9.2708,0;.866,9.2708,0;.218,12.6535,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8169,10.8893,0;-2.8246,12.3887,0;2.1662,6.5073,0;-.4341,6.5073,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5178,10.1406,0;2.1673,8.0118,0;-.4352,8.0118,0;-1.5244,13.1458,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;1.299,10.5208,0;

Duplicates CHEMBL5189191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.sdf

Formula	C₂₁H₁₉ClN₂O₃S
MW	414.91
InChIKey	ICPFGTHYOUKTHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.5668
PSA	74.86
MR	110.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.1103
PM7_Total_Energy_ev	-4537.18374
PM7_Electronic_Energy_ev	-36978.64323
PM7_Dipole_Debye	7.12584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	379.75
PM7_COSMO_Volue_cubic_ang	478.1
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	3.1842061280523426
OPENEYE_Name	~{N}-benzyl-4-[(2-chlorophenyl)sulfamoyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)CN(C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3Cl)C
Canonical_SMILES	CN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1Cl)Cc1ccccc1
InChI	1/C21H19ClN2O3S/c1-24(15-16-7-3-2-4-8-16)21(25)17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)22/h2-14,23H,15H2,1H3
InChI_3D	1S/C21H19ClN2O3S/c1-24(15-16-7-3-2-4-8-16)21(25)17-11-13-18(14-12-17)28(26,27)23-20-10-6-5-9-19(20)22/h2-14,23H,15H2,1H3
AuxInfo	1/0/N:20,1,2,3,5,4,8,9,13,10,6,7,11,12,21,15,14,17,18,16,19,28,22,23,24,25,26,27/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;s5;s6d7;d8s9;d10;s11d12;d13s16;s14;;s15;s16;s19s20s21;d19;;;s17s22d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.3846,11.1406,0;-2.3905,12.1406,0;1.7335,6.7579,0;-.0015,6.7579,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5186,10.6406,0;1.7335,7.7631,0;-.0015,7.7631,0;-1.5215,12.6458,0;.866,6.2604,0;0,2.0104,0;-.6495,11.1458,0;.866,8.2708,0;-.6466,12.1509,0;.866,4.5104,0;-.866,4.5104,0;0,3.0104,0;.866,10.2708,0;0,4.0104,0;1.7321,4.0104,0;1.866,9.2708,0;-.134,9.2708,0;.866,9.2708,0;.218,12.6535,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8169,10.8893,0;-2.8246,12.3887,0;2.1662,6.5073,0;-.4341,6.5073,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5178,10.1406,0;2.1673,8.0118,0;-.4352,8.0118,0;-1.5244,13.1458,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;.5,3.0104,0;-.5,3.0104,0;1.299,10.5208,0;
Duplicates	CHEMBL5189191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189191.sdf