CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197640_p7_t0 (2540526)

Formula C₂₀H₂₂N₃O₄S

MW 400.47

InChIKey ZIDDTNTXUREJJN-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 142.47712

PM7_Total_Energy_ev -4659.71503

PM7_Electronic_Energy_ev -39012.55294

PM7_Dipole_Debye 17.30833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.665

PM7_LUMO_Energy_ev -4.224

PM7_COSMO_Area_square_ang 378.4

PM7_COSMO_Volue_cubic_ang 488.14

PM7_Electron_Affinity_ev 4.224

PM7_Ionization_Energy_ev 11.665

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -7.9445

PM7_Electronigativity_ev 7.9445

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 8.482069647896788

OPENEYE_Name (~{R})-[3-[[3-[(~{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)c2cccc(c2)C=CC(=O)NO

Canonical_SMILES C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)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/h1,4-11,13-14,22,25H,12,15H2,2H3,(H,21,24)/p+1/fC20H22N3O4S/h21,23H/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/h1,4-11,13-14,22,25H,12,15H2,2H3,(H,21,24)/p+1/b11-10+

AuxInfo 1/1/N:1,18,2,4,3,5,6,7,8,15,16,19,10,9,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s4;s3;;;s5d9;s6d10;d7s10;d8s9;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:2.3993,11.3931,0;2.3978,10.3931,0;-.8675,.4975,0;3.2595,4.8906,0;;3.2566,5.8906,0;2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;1.5215,5.8905,0;.8675,.4975,0;2.392,6.3931,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;1.3949,8.3946,0;2.3964,9.3931,0;2.3935,7.3931,0;0,4.0104,0;4.3316,.4925,0;2.3949,8.3931,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;0,3.0104,0;2.4,11.8931,0;-1.3001,.2469,0;3.6929,4.6412,0;0,-.5,0;3.6896,6.1406,0;2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0892,6.1418,0;1.7321,-.5038,0;2.6003,.995,0;1.3942,7.8946,0;1.3956,8.8946,0;.8949,8.3953,0;2.8964,9.3924,0;1.8964,9.3939,0;1.8935,7.3939,0;2.8935,7.3924,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;2.8949,8.3924,0;

Duplicates CHEMBL5197640_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.sdf

Formula	C₂₀H₂₂N₃O₄S
MW	400.47
InChIKey	ZIDDTNTXUREJJN-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	142.47712
PM7_Total_Energy_ev	-4659.71503
PM7_Electronic_Energy_ev	-39012.55294
PM7_Dipole_Debye	17.30833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.665
PM7_LUMO_Energy_ev	-4.224
PM7_COSMO_Area_square_ang	378.4
PM7_COSMO_Volue_cubic_ang	488.14
PM7_Electron_Affinity_ev	4.224
PM7_Ionization_Energy_ev	11.665
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-7.9445
PM7_Electronigativity_ev	7.9445
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	8.482069647896788
OPENEYE_Name	(~{R})-[3-[[3-[(~{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)c2cccc(c2)C=CC(=O)NO
Canonical_SMILES	C#CC[N@H+](Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)/C=C/C(=O)NO)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/h1,4-11,13-14,22,25H,12,15H2,2H3,(H,21,24)/p+1/fC20H22N3O4S/h21,23H/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/h1,4-11,13-14,22,25H,12,15H2,2H3,(H,21,24)/p+1/b11-10+
AuxInfo	1/1/N:1,18,2,4,3,5,6,7,8,15,16,19,10,9,20,11,12,13,14,17,22,21,23,24,27,25,26,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s4;s3;;;s5d9;s6d10;d7s10;d8s9;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:2.3993,11.3931,0;2.3978,10.3931,0;-.8675,.4975,0;3.2595,4.8906,0;;3.2566,5.8906,0;2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;1.5215,5.8905,0;.8675,.4975,0;2.392,6.3931,0;1.5155,4.8854,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;1.3949,8.3946,0;2.3964,9.3931,0;2.3935,7.3931,0;0,4.0104,0;4.3316,.4925,0;2.3949,8.3931,0;3.4634,-1.0063,0;-1,3.0104,0;1,3.0104,0;5.1969,-.0088,0;0,3.0104,0;2.4,11.8931,0;-1.3001,.2469,0;3.6929,4.6412,0;0,-.5,0;3.6896,6.1406,0;2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0892,6.1418,0;1.7321,-.5038,0;2.6003,.995,0;1.3942,7.8946,0;1.3956,8.8946,0;.8949,8.3953,0;2.8964,9.3924,0;1.8964,9.3939,0;1.8935,7.3939,0;2.8935,7.3924,0;-.433,4.2604,0;4.3323,.9925,0;5.6303,.2406,0;2.8949,8.3924,0;
Duplicates	CHEMBL5197640_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197640_p7_t0.sdf