CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197640_p0_t1 (2540525)

Formula C₂₀H₂₂N₃O₄S

MW 400.47

InChIKey VPBSKQFFGGOMER-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 159.47099

PM7_Total_Energy_ev -4658.8508

PM7_Electronic_Energy_ev -39688.73448

PM7_Dipole_Debye 17.40721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.182

PM7_LUMO_Energy_ev -5.162

PM7_COSMO_Area_square_ang 367.53

PM7_COSMO_Volue_cubic_ang 490.68

PM7_Electron_Affinity_ev 5.162

PM7_Ionization_Energy_ev 12.182

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -8.672

PM7_Electronigativity_ev 8.672

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 10.712761253561254

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

SMILES C#CC[NH+](C)Cc1cccc(c1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O

Canonical_SMILES C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)CCC(=O)N=O)C

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

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

AuxInfo 1/1/N:1,16,2,3,4,6,5,7,8,18,20,17,9,10,19,12,11,13,14,15,21,22,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s5d9;s6d10;d7s9;d8s10;;;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:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,6.2681,0;;-3.4731,5.7656,0;-.8675,1.5027,0;-1.738,5.7655,0;.8675,1.5027,0;-2.6055,4.263,0;.8675,.4975,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-6.0763,3.2693,0;3.0994,.3603,0;3.4634,-1.0063,0;-4.3428,4.2668,0;1.7328,-.0038,0;-5.2095,3.7681,0;-6.0777,2.2693,0;0,3.7604,0;2.5981,-.505,0;-6.9416,3.7706,0;-6.9445,1.7706,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.7681,0;0,-.5,0;-3.9061,6.0156,0;-1.3012,1.7514,0;-1.3057,6.0168,0;1.3012,1.7514,0;-2.607,3.763,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-4.0934,3.8335,0;-4.5921,4.7002,0;1.9834,.4289,0;1.4822,-.4364,0;-5.4589,4.2015,0;-4.9601,3.3347,0;.433,4.0104,0;2.3475,-.9377,0;

Duplicates CHEMBL5197640_p0_t1;CHEMBL5197640_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.sdf

Formula	C₂₀H₂₂N₃O₄S
MW	400.47
InChIKey	VPBSKQFFGGOMER-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	159.47099
PM7_Total_Energy_ev	-4658.8508
PM7_Electronic_Energy_ev	-39688.73448
PM7_Dipole_Debye	17.40721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.182
PM7_LUMO_Energy_ev	-5.162
PM7_COSMO_Area_square_ang	367.53
PM7_COSMO_Volue_cubic_ang	490.68
PM7_Electron_Affinity_ev	5.162
PM7_Ionization_Energy_ev	12.182
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-8.672
PM7_Electronigativity_ev	8.672
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	10.712761253561254
OPENEYE_Name	(~{R})-methyl-[[3-[[3-(3-nitroso-3-oxo-propyl)phenyl]sulfonylamino]phenyl]methyl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1cccc(c1)NS(=O)(=O)c2cccc(c2)CCC(=O)N=O
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)CCC(=O)N=O)C
InChI	1/C20H21N3O4S/c1-3-12-23(2)15-17-7-4-8-18(13-17)22-28(26,27)19-9-5-6-16(14-19)10-11-20(24)21-25/h1,4-9,13-14,22H,10-12,15H2,2H3/p+1/fC20H22N3O4S/h23H/q+1
InChI_3D	1S/C20H21N3O4S/c1-3-12-23(2)15-17-7-4-8-18(13-17)22-28(26,27)19-9-5-6-16(14-19)10-11-20(24)21-25/h1,4-9,13-14,22H,10-12,15H2,2H3/p+1
AuxInfo	1/1/N:1,16,2,3,4,6,5,7,8,18,20,17,9,10,19,12,11,13,14,15,21,22,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;;s5d9;s6d10;d7s9;d8s10;;;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:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,6.2681,0;;-3.4731,5.7656,0;-.8675,1.5027,0;-1.738,5.7655,0;.8675,1.5027,0;-2.6055,4.263,0;.8675,.4975,0;-3.476,4.7656,0;0,2.0104,0;-1.7321,4.7604,0;-6.0763,3.2693,0;3.0994,.3603,0;3.4634,-1.0063,0;-4.3428,4.2668,0;1.7328,-.0038,0;-5.2095,3.7681,0;-6.0777,2.2693,0;0,3.7604,0;2.5981,-.505,0;-6.9416,3.7706,0;-6.9445,1.7706,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.7681,0;0,-.5,0;-3.9061,6.0156,0;-1.3012,1.7514,0;-1.3057,6.0168,0;1.3012,1.7514,0;-2.607,3.763,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;-4.0934,3.8335,0;-4.5921,4.7002,0;1.9834,.4289,0;1.4822,-.4364,0;-5.4589,4.2015,0;-4.9601,3.3347,0;.433,4.0104,0;2.3475,-.9377,0;
Duplicates	CHEMBL5197640_p0_t1;CHEMBL5197640_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p0_t1.sdf