CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197650 (2540540)

Formula C₂₁H₁₈N₂O₅S

MW 410.44

InChIKey NTSQLUVTVKSQFY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

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 4.39

logP 4.7039

PSA 113.44

MR 108.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.83961

PM7_Total_Energy_ev -4846.43543

PM7_Electronic_Energy_ev -34816.81123

PM7_Dipole_Debye 0.9401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 424.14

PM7_COSMO_Volue_cubic_ang 457.87

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 2.839931978583597

OPENEYE_Name [4-[(~{E})-[(4-hydroxybenzoyl)hydrazono]methyl]phenyl] 4-methylbenzenesulfonate

SMILES c1cc(ccc1C=NNC(=O)c2ccc(cc2)O)OS(=O)(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/C=N/NC(=O)c1ccc(cc1)O

InChI 1/C21H18N2O5S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-22-23-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H18N2O5S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-22-23-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3,(H,23,25)/b22-14+

AuxInfo 1/1/N:21,5,6,1,2,3,4,9,10,7,8,11,12,19,15,13,14,16,17,18,20,22,23,27,24,25,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s9d10;s7d8;s11d12;s13;s14;s15;w19;s20s22;d20;;;s16;s17;s18d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s21;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;;1.7321,-4,0;-3.4731,5.7656,0;1.7321,-6.0104,0;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;1.7321,-3,0;-4.3391,6.2656,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;-.366,5.1264,0;-1.366,3.3944,0;1.7321,-7.0104,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-.433,-1.25,0;-4.5891,5.8326,0;-4.0891,6.6986,0;-4.7721,6.5156,0;.433,-2.75,0;2.1651,-7.2604,0;

Duplicates CHEMBL5197650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.sdf

Formula	C₂₁H₁₈N₂O₅S
MW	410.44
InChIKey	NTSQLUVTVKSQFY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
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	4.39
logP	4.7039
PSA	113.44
MR	108.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.83961
PM7_Total_Energy_ev	-4846.43543
PM7_Electronic_Energy_ev	-34816.81123
PM7_Dipole_Debye	0.9401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	424.14
PM7_COSMO_Volue_cubic_ang	457.87
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	2.839931978583597
OPENEYE_Name	[4-[(~{E})-[(4-hydroxybenzoyl)hydrazono]methyl]phenyl] 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C=NNC(=O)c2ccc(cc2)O)OS(=O)(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/C=N/NC(=O)c1ccc(cc1)O
InChI	1/C21H18N2O5S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-22-23-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H18N2O5S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-22-23-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3,(H,23,25)/b22-14+
AuxInfo	1/1/N:21,5,6,1,2,3,4,9,10,7,8,11,12,19,15,13,14,16,17,18,20,22,23,27,24,25,26,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s9d10;s7d8;s11d12;s13;s14;s15;w19;s20s22;d20;;;s16;s17;s18d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s21;s21;s21;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-2.6085,6.2681,0;-3.476,4.7656,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;-1.738,5.7655,0;-2.6055,4.263,0;;1.7321,-4,0;-3.4731,5.7656,0;1.7321,-6.0104,0;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;1.7321,-3,0;-4.3391,6.2656,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;-.366,5.1264,0;-1.366,3.3944,0;1.7321,-7.0104,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3057,6.0168,0;-2.607,3.763,0;-.433,-1.25,0;-4.5891,5.8326,0;-4.0891,6.6986,0;-4.7721,6.5156,0;.433,-2.75,0;2.1651,-7.2604,0;
Duplicates	CHEMBL5197650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197650.sdf