CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196157_p7_t0 (2538913)

Formula C₂₀H₂₂N₃O₄S

MW 400.47

InChIKey OPRJAQZBEHLGOX-NQYQFOHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.1986

PSA 108.32

MR 108.695

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.06777

PM7_Total_Energy_ev -4660.14247

PM7_Electronic_Energy_ev -39757.22839

PM7_Dipole_Debye 14.16166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.172

PM7_LUMO_Energy_ev -3.78

PM7_COSMO_Area_square_ang 365.9

PM7_COSMO_Volue_cubic_ang 487.74

PM7_Electron_Affinity_ev 3.78

PM7_Ionization_Energy_ev 12.172

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -7.976

PM7_Electronigativity_ev 7.976

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 7.580621544327931

OPENEYE_Name (~{R})-[4-[[3-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]sulfonylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO

Canonical_SMILES C#CC[N@H+](Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)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/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/p+1/fC20H22N3O4S/h21,23H/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/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/p+1/b12-9+

AuxInfo 1/1/N:1,18,2,3,4,9,5,6,15,7,8,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s4d10;s5d6;s7d8;d9s10;s11;w15;s16;;s2;s12;s13;s17;s18s19s20;d17;;;s22;s14s21d25d26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s27;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;.8675,.4975,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.8547,7.3906,0;4.4887,7.7566,0;4.1226,6.3906,0;0,4.0104,0;4.3316,.4925,0;4.9887,6.8906,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;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;1.7321,-.5038,0;2.6003,.995,0;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;3.8726,6.8236,0;4.3726,5.9576,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;5.2387,6.4576,0;

Duplicates CHEMBL5196157_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.sdf

Formula	C₂₀H₂₂N₃O₄S
MW	400.47
InChIKey	OPRJAQZBEHLGOX-NQYQFOHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.1986
PSA	108.32
MR	108.695
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.06777
PM7_Total_Energy_ev	-4660.14247
PM7_Electronic_Energy_ev	-39757.22839
PM7_Dipole_Debye	14.16166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.172
PM7_LUMO_Energy_ev	-3.78
PM7_COSMO_Area_square_ang	365.9
PM7_COSMO_Volue_cubic_ang	487.74
PM7_Electron_Affinity_ev	3.78
PM7_Ionization_Energy_ev	12.172
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-7.976
PM7_Electronigativity_ev	7.976
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	7.580621544327931
OPENEYE_Name	(~{R})-[4-[[3-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]sulfonylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)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/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/p+1/fC20H22N3O4S/h21,23H/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/h1,4-12,14,22,25H,13,15H2,2H3,(H,21,24)/p+1/b12-9+
AuxInfo	1/1/N:1,18,2,3,4,9,5,6,15,7,8,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;s3;;s4d10;s5d6;s7d8;d9s10;s11;w15;s16;;s2;s12;s13;s17;s18s19s20;d17;;;s22;s14s21d25d26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s27;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;.8675,.4975,0;3.2566,5.8906,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.8547,7.3906,0;4.4887,7.7566,0;4.1226,6.3906,0;0,4.0104,0;4.3316,.4925,0;4.9887,6.8906,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;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;1.7321,-.5038,0;2.6003,.995,0;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;3.8726,6.8236,0;4.3726,5.9576,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;5.2387,6.4576,0;
Duplicates	CHEMBL5196157_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196157_p7_t0.sdf