CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197202_p7_t0 (2540061)

Formula C₂₀H₂₂N₃O₄S

MW 400.47

InChIKey SKVWCXVUPBTWRE-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 140.00273

PM7_Total_Energy_ev -4659.72086

PM7_Electronic_Energy_ev -39532.85354

PM7_Dipole_Debye 11.44304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -4.222

PM7_COSMO_Area_square_ang 365.52

PM7_COSMO_Volue_cubic_ang 489.38

PM7_Electron_Affinity_ev 4.222

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -8.1835

PM7_Electronigativity_ev 8.1835

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 8.45256496907737

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

SMILES C#CC[NH+](C)Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)C=CC(=O)NO

Canonical_SMILES C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)/C=CC(=O)NO)C

InChI 1/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)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)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)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:1,18,2,3,6,7,4,5,15,8,9,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s5;;s4d5;s6d10;d7s10;s8d9;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:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;-3.4731,5.7656,0;.8675,.4975,0;0,2.0104,0;-1.7321,4.7604,0;-4.3391,6.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,3.7604,0;-6.9372,5.7656,0;2.5981,-.505,0;-6.0712,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;-7.8032,6.2656,0;-.866,4.2604,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;0,-.5,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.3391,6.7656,0;-5.2052,5.2656,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;1.9834,.4289,0;1.4822,-.4364,0;.433,4.0104,0;-6.9372,5.2656,0;-8.2362,6.0156,0;2.3475,-.9377,0;

Duplicates CHEMBL5197202_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.sdf

Formula	C₂₀H₂₂N₃O₄S
MW	400.47
InChIKey	SKVWCXVUPBTWRE-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	140.00273
PM7_Total_Energy_ev	-4659.72086
PM7_Electronic_Energy_ev	-39532.85354
PM7_Dipole_Debye	11.44304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-4.222
PM7_COSMO_Area_square_ang	365.52
PM7_COSMO_Volue_cubic_ang	489.38
PM7_Electron_Affinity_ev	4.222
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-8.1835
PM7_Electronigativity_ev	8.1835
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	8.45256496907737
OPENEYE_Name	(~{R})-[3-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]sulfonylamino]phenyl]methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)C=CC(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)/C=CC(=O)NO)C
InChI	1/C20H21N3O4S/c1-3-13-23(2)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)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)15-17-5-4-6-18(14-17)22-28(26,27)19-10-7-16(8-11-19)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:1,18,2,3,6,7,4,5,15,8,9,16,19,10,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(7,8)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s5;;s4d5;s6d10;d7s10;s8d9;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:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;;-.8675,1.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;-3.4731,5.7656,0;.8675,.4975,0;0,2.0104,0;-1.7321,4.7604,0;-4.3391,6.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;0,3.7604,0;-6.9372,5.7656,0;2.5981,-.505,0;-6.0712,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;-7.8032,6.2656,0;-.866,4.2604,0;5.6266,-2.2594,0;-1.3001,.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;0,-.5,0;-1.3012,1.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;-4.3391,6.7656,0;-5.2052,5.2656,0;3.532,.1097,0;2.6667,.6109,0;3.35,.7929,0;3.2128,-1.4389,0;3.714,-.5736,0;1.9834,.4289,0;1.4822,-.4364,0;.433,4.0104,0;-6.9372,5.2656,0;-8.2362,6.0156,0;2.3475,-.9377,0;
Duplicates	CHEMBL5197202_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197202_p7_t0.sdf