CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197290_t0 (2540153)

Formula C₂₀H₁₄ClN₃O₃S

MW 411.86

InChIKey RTNBZRWOJNCVES-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.2028

PSA 104.06

MR 105.197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.24244

PM7_Total_Energy_ev -4531.49333

PM7_Electronic_Energy_ev -37807.20148

PM7_Dipole_Debye 7.79775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 343.97

PM7_COSMO_Volue_cubic_ang 446.71

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.757871480888075

OPENEYE_Name (4-chlorophenyl)-[4-[(4-phenyl-1~{H}-pyrazol-3-yl)sulfonyl]-1~{H}-pyrrol-3-yl]methanone

SMILES c1ccc(cc1)c2c[nH]nc2S(=O)(=O)c3c[nH]cc3C(=O)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1c[nH]cc1S(=O)(=O)c1n[nH]cc1c1ccccc1

InChI 1/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)19(25)17-10-22-12-18(17)28(26,27)20-16(11-23-24-20)13-4-2-1-3-5-13/h1-12,22H,(H,23,24)/f/h23H

InChI_3D 1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)19(25)17-10-22-12-18(17)28(26,27)20-16(11-23-24-20)13-4-2-1-3-5-13/h1-12,22H,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,15,18,14,16,17,20,19,28,22,23,21,24,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;d10s13;s6d7;d11;d12s16;s8d9;s14;s15s16;d19;s11s12;s10s21;d20;;;s17s19d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.7477,5.0521,0;-3.3323,4.3456,0;-2.157,5.9702,0;-3.7417,5.2636,0;1.0015,0,0;-3.5175,2.52,0;-3.0182,.979,0;-1.0305,-1.4144,0;;-2.3374,4.2444,0;-2.5176,2.5218,0;-2.2089,1.5691,0;-3.1561,6.0806,0;-.3065,.9518,0;-1.9302,3.3311,0;.5008,1.5426,0;-3.8307,1.5698,0;1.3133,.9518,0;-.9356,3.2271,0;-.9491,2.2116,0;-1.5663,.3092,0;-1.2577,1.2604,0;-3.5633,6.9939,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2505,4.9993,0;-3.6254,3.9405,0;-1.8622,6.374,0;-4.2391,5.3142,0;1.2949,-.4049,0;-3.8109,2.9248,0;-3.0179,.479,0;-4.3066,1.4164,0;1.789,1.1056,0;

Duplicates CHEMBL5197290_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.sdf

Formula	C₂₀H₁₄ClN₃O₃S
MW	411.86
InChIKey	RTNBZRWOJNCVES-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.2028
PSA	104.06
MR	105.197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.24244
PM7_Total_Energy_ev	-4531.49333
PM7_Electronic_Energy_ev	-37807.20148
PM7_Dipole_Debye	7.79775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	343.97
PM7_COSMO_Volue_cubic_ang	446.71
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.757871480888075
OPENEYE_Name	(4-chlorophenyl)-[4-[(4-phenyl-1~{H}-pyrazol-3-yl)sulfonyl]-1~{H}-pyrrol-3-yl]methanone
SMILES	c1ccc(cc1)c2c[nH]nc2S(=O)(=O)c3c[nH]cc3C(=O)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1c[nH]cc1S(=O)(=O)c1n[nH]cc1c1ccccc1
InChI	1/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)19(25)17-10-22-12-18(17)28(26,27)20-16(11-23-24-20)13-4-2-1-3-5-13/h1-12,22H,(H,23,24)/f/h23H
InChI_3D	1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)19(25)17-10-22-12-18(17)28(26,27)20-16(11-23-24-20)13-4-2-1-3-5-13/h1-12,22H,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,15,18,14,16,17,20,19,28,22,23,21,24,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;d10s13;s6d7;d11;d12s16;s8d9;s14;s15s16;d19;s11s12;s10s21;d20;;;s17s19d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;-1.7477,5.0521,0;-3.3323,4.3456,0;-2.157,5.9702,0;-3.7417,5.2636,0;1.0015,0,0;-3.5175,2.52,0;-3.0182,.979,0;-1.0305,-1.4144,0;;-2.3374,4.2444,0;-2.5176,2.5218,0;-2.2089,1.5691,0;-3.1561,6.0806,0;-.3065,.9518,0;-1.9302,3.3311,0;.5008,1.5426,0;-3.8307,1.5698,0;1.3133,.9518,0;-.9356,3.2271,0;-.9491,2.2116,0;-1.5663,.3092,0;-1.2577,1.2604,0;-3.5633,6.9939,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2505,4.9993,0;-3.6254,3.9405,0;-1.8622,6.374,0;-4.2391,5.3142,0;1.2949,-.4049,0;-3.8109,2.9248,0;-3.0179,.479,0;-4.3066,1.4164,0;1.789,1.1056,0;
Duplicates	CHEMBL5197290_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197290_t0.sdf