CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190888 (2533148)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey NNVRDOWFJREFNI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.858

PSA 109.43

MR 113.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.04403

PM7_Total_Energy_ev -4805.21738

PM7_Electronic_Energy_ev -41351.78962

PM7_Dipole_Debye 6.25889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 411.32

PM7_COSMO_Volue_cubic_ang 502.97

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.894384225092251

OPENEYE_Name 4-methyl-3-(p-tolylsulfonylamino)-~{N}-(1-pyrazin-2-ylcyclopropyl)benzamide

SMILES c1cc(c(cc1C(=O)NC2(CC2)c3cnccn3)NS(=O)(=O)c4ccc(cc4)C)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NC1(CC1)c1cnccn1

InChI 1/C22H22N4O3S/c1-15-3-7-18(8-4-15)30(28,29)26-19-13-17(6-5-16(19)2)21(27)25-22(9-10-22)20-14-23-11-12-24-20/h3-8,11-14,26H,9-10H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H22N4O3S/c1-15-3-7-18(8-4-15)30(28,29)26-19-13-17(6-5-16(19)2)21(27)25-22(9-10-22)20-14-23-11-12-24-20/h3-8,11-14,26H,9-10H2,1-2H3,(H,25,27)

AuxInfo 1/1/N:21,22,3,4,2,1,5,6,18,19,8,9,7,10,12,13,11,15,14,16,17,20,23,24,26,25,27,28,29,30/E:(3,4)(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s3d4;s2;s7d13;s5d6;s10;s11;;s18;s16s18s19;s12;s13;s8d10;s9d16;s14;s17s20;d17;;;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s25;s26;/rC:5.0078,-1.3758,0;5.6456,-2.1461,0;10.741,2.2608,0;9.1128,2.8601,0;10.3938,1.3175,0;8.7656,1.9168,0;6.3411,-.2654,0;;0,1.0051,0;1.7348,0,0;5.3505,-.4363,0;10.0987,3.0273,0;6.6362,-1.9751,0;6.989,-1.0339,0;9.4043,1.1407,0;1.7348,1.0051,0;4.7094,.3311,0;2.263,2.4453,0;3.2474,2.2692,0;2.6023,1.5026,0;10.4441,3.9658,0;7.2739,-2.7453,0;.8674,-.4976,0;.8674,1.5126,0;8.7135,-.7362,0;3.7242,.1596,0;5.0535,1.27,0;9.9973,-.1432,0;8.1204,.5476,0;9.0589,.2022,0;4.5151,-1.4609,0;5.4723,-2.615,0;11.2336,2.3466,0;8.7933,3.2447,0;10.7149,.9342,0;8.2726,1.8332,0;6.5124,.2044,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.2645,2.9453,0;1.7703,2.3601,0;3.6799,2.0184,0;3.4194,2.7386,0;9.9749,4.1385,0;10.9134,3.7931,0;10.6168,4.435,0;6.8888,-3.0642,0;7.6591,-2.4265,0;7.5928,-3.1305,0;9.0335,-1.1204,0;3.5522,-.3099,0;

Duplicates CHEMBL5190888

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	NNVRDOWFJREFNI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.858
PSA	109.43
MR	113.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.04403
PM7_Total_Energy_ev	-4805.21738
PM7_Electronic_Energy_ev	-41351.78962
PM7_Dipole_Debye	6.25889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	411.32
PM7_COSMO_Volue_cubic_ang	502.97
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.894384225092251
OPENEYE_Name	4-methyl-3-(p-tolylsulfonylamino)-~{N}-(1-pyrazin-2-ylcyclopropyl)benzamide
SMILES	c1cc(c(cc1C(=O)NC2(CC2)c3cnccn3)NS(=O)(=O)c4ccc(cc4)C)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NC1(CC1)c1cnccn1
InChI	1/C22H22N4O3S/c1-15-3-7-18(8-4-15)30(28,29)26-19-13-17(6-5-16(19)2)21(27)25-22(9-10-22)20-14-23-11-12-24-20/h3-8,11-14,26H,9-10H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H22N4O3S/c1-15-3-7-18(8-4-15)30(28,29)26-19-13-17(6-5-16(19)2)21(27)25-22(9-10-22)20-14-23-11-12-24-20/h3-8,11-14,26H,9-10H2,1-2H3,(H,25,27)
AuxInfo	1/1/N:21,22,3,4,2,1,5,6,18,19,8,9,7,10,12,13,11,15,14,16,17,20,23,24,26,25,27,28,29,30/E:(3,4)(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s1d7;s3d4;s2;s7d13;s5d6;s10;s11;;s18;s16s18s19;s12;s13;s8d10;s9d16;s14;s17s20;d17;;;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s25;s26;/rC:5.0078,-1.3758,0;5.6456,-2.1461,0;10.741,2.2608,0;9.1128,2.8601,0;10.3938,1.3175,0;8.7656,1.9168,0;6.3411,-.2654,0;;0,1.0051,0;1.7348,0,0;5.3505,-.4363,0;10.0987,3.0273,0;6.6362,-1.9751,0;6.989,-1.0339,0;9.4043,1.1407,0;1.7348,1.0051,0;4.7094,.3311,0;2.263,2.4453,0;3.2474,2.2692,0;2.6023,1.5026,0;10.4441,3.9658,0;7.2739,-2.7453,0;.8674,-.4976,0;.8674,1.5126,0;8.7135,-.7362,0;3.7242,.1596,0;5.0535,1.27,0;9.9973,-.1432,0;8.1204,.5476,0;9.0589,.2022,0;4.5151,-1.4609,0;5.4723,-2.615,0;11.2336,2.3466,0;8.7933,3.2447,0;10.7149,.9342,0;8.2726,1.8332,0;6.5124,.2044,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.2645,2.9453,0;1.7703,2.3601,0;3.6799,2.0184,0;3.4194,2.7386,0;9.9749,4.1385,0;10.9134,3.7931,0;10.6168,4.435,0;6.8888,-3.0642,0;7.6591,-2.4265,0;7.5928,-3.1305,0;9.0335,-1.1204,0;3.5522,-.3099,0;
Duplicates	CHEMBL5190888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190888.sdf