CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196157_p0_t1 (2538912)

Formula C₂₀H₂₂N₃O₄S

MW 400.47

InChIKey RWGPOQDUGCTJFX-JMCJCLEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.5147

PSA 105.49

MR 109.583

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.1643

PM7_Total_Energy_ev -4659.04887

PM7_Electronic_Energy_ev -39731.2815

PM7_Dipole_Debye 19.34027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.059

PM7_LUMO_Energy_ev -4.433

PM7_COSMO_Area_square_ang 377.05

PM7_COSMO_Volue_cubic_ang 487.03

PM7_Electron_Affinity_ev 4.433

PM7_Ionization_Energy_ev 12.059

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -8.246

PM7_Electronigativity_ev 8.246

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 8.91640650406504

OPENEYE_Name (~{R})-methyl-[[4-[[3-(3-nitroso-3-oxo-propyl)phenyl]sulfonylamino]phenyl]methyl]-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O

Canonical_SMILES C#CC[N@H+](Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)CCC(=O)N=O)C

InChI 1/C20H21N3O4S/c1-3-13-23(2)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)9-12-20(24)21-25/h1,4-8,10-11,14,22H,9,12-13,15H2,2H3/p+1/fC20H22N3O4S/h23H/q+1

InChI_3D 1S/C20H21N3O4S/c1-3-13-23(2)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)9-12-20(24)21-25/h1,4-8,10-11,14,22H,9,12-13,15H2,2H3/p+1

AuxInfo 1/1/N:1,16,2,3,4,9,5,6,18,7,8,20,17,10,19,12,11,13,14,15,21,22,23,24,25,26,27,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s5d6;s4d10;s7d8;d9s10;;;s2;s12;s11;s15s18;s15;s13;s16s17s19;d15;d21;;;s14s22d26d27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:3.4887,9.4887,0;3.9887,8.6227,0;-.8675,.4975,0;;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;.8675,.4975,0;1.5155,4.8854,0;0,2.0104,0;3.4634,-1.0063,0;5.8547,7.3906,0;4.4887,7.7566,0;1.7328,-.0038,0;4.1226,6.3906,0;2.5981,-.505,0;4.3301,-.5075,0;0,4.0104,0;4.9887,6.8906,0;3.4619,-2.0063,0;5.1954,-1.0088,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;3.2387,9.9217,0;-1.3001,.2469,0;0,-.5,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6047,7.8236,0;6.1047,6.9576,0;6.2877,7.6406,0;4.9217,8.0066,0;4.0556,7.5066,0;1.9834,.4289,0;1.4822,-.4364,0;3.8726,6.8236,0;4.3726,5.9576,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,4.2604,0;5.2387,6.4576,0;

Duplicates CHEMBL5196157_p0_t1;CHEMBL5196157_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.sdf

Formula	C₂₀H₂₂N₃O₄S
MW	400.47
InChIKey	RWGPOQDUGCTJFX-JMCJCLEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.5147
PSA	105.49
MR	109.583
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.1643
PM7_Total_Energy_ev	-4659.04887
PM7_Electronic_Energy_ev	-39731.2815
PM7_Dipole_Debye	19.34027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.059
PM7_LUMO_Energy_ev	-4.433
PM7_COSMO_Area_square_ang	377.05
PM7_COSMO_Volue_cubic_ang	487.03
PM7_Electron_Affinity_ev	4.433
PM7_Ionization_Energy_ev	12.059
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-8.246
PM7_Electronigativity_ev	8.246
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	8.91640650406504
OPENEYE_Name	(~{R})-methyl-[[4-[[3-(3-nitroso-3-oxo-propyl)phenyl]sulfonylamino]phenyl]methyl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O
Canonical_SMILES	C#CC[N@H+](Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)CCC(=O)N=O)C
InChI	1/C20H21N3O4S/c1-3-13-23(2)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)9-12-20(24)21-25/h1,4-8,10-11,14,22H,9,12-13,15H2,2H3/p+1/fC20H22N3O4S/h23H/q+1
InChI_3D	1S/C20H21N3O4S/c1-3-13-23(2)15-17-7-10-18(11-8-17)22-28(26,27)19-6-4-5-16(14-19)9-12-20(24)21-25/h1,4-8,10-11,14,22H,9,12-13,15H2,2H3/p+1
AuxInfo	1/1/N:1,16,2,3,4,9,5,6,18,7,8,20,17,10,19,12,11,13,14,15,21,22,23,24,25,26,27,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s5d6;s4d10;s7d8;d9s10;;;s2;s12;s11;s15s18;s15;s13;s16s17s19;d15;d21;;;s14s22d26d27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:3.4887,9.4887,0;3.9887,8.6227,0;-.8675,.4975,0;;3.2595,4.8906,0;2.392,6.3931,0;2.389,4.388,0;1.5215,5.8905,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;.8675,.4975,0;1.5155,4.8854,0;0,2.0104,0;3.4634,-1.0063,0;5.8547,7.3906,0;4.4887,7.7566,0;1.7328,-.0038,0;4.1226,6.3906,0;2.5981,-.505,0;4.3301,-.5075,0;0,4.0104,0;4.9887,6.8906,0;3.4619,-2.0063,0;5.1954,-1.0088,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;3.2387,9.9217,0;-1.3001,.2469,0;0,-.5,0;3.6929,4.6412,0;2.3927,6.8931,0;2.3905,3.888,0;1.0892,6.1418,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6047,7.8236,0;6.1047,6.9576,0;6.2877,7.6406,0;4.9217,8.0066,0;4.0556,7.5066,0;1.9834,.4289,0;1.4822,-.4364,0;3.8726,6.8236,0;4.3726,5.9576,0;2.3475,-.9377,0;2.8487,-.0724,0;-.433,4.2604,0;5.2387,6.4576,0;
Duplicates	CHEMBL5196157_p0_t1;CHEMBL5196157_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p0_t1.sdf