CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191565 (2533902)

Formula C₁₈H₁₆N₂O₄S

MW 356.4

InChIKey ZPCFAQSWZIPDRS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.1435

PSA 95.69

MR 94.4042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.93376

PM7_Total_Energy_ev -4156.6692

PM7_Electronic_Energy_ev -30798.35144

PM7_Dipole_Debye 9.66736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 347.87

PM7_COSMO_Volue_cubic_ang 397.52

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.371

PM7_Electronigativity_ev 5.371

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.4622708833413345

OPENEYE_Name 3-(benzenesulfonyl)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-7-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)c2c[nH]c3cc(ccc3c2=O)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1ccc2c(c1)[nH]cc(c2=O)S(=O)(=O)c1ccccc1)C

InChI 1/C18H16N2O4S/c1-20(2)18(22)12-8-9-14-15(10-12)19-11-16(17(14)21)25(23,24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H16N2O4S/c1-20(2)18(22)12-8-9-14-15(10-12)19-11-16(17(14)21)25(23,24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,21)

AuxInfo 1/1/N:17,18,1,2,3,6,7,5,4,8,13,10,12,9,11,15,14,16,19,20,21,22,23,24,25/E:(1,2)(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;s8d9;d6s7;;s9;d13s14;s10;;;s11s13;s16s17s18;d14;d16;;;s12s15d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;/rC:6.9423,-2.032,0;6.0749,-2.5296,0;6.9508,-1.032,0;.8707,-.4993,0;;5.2072,-2.0222,0;6.0831,-.5245,0;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;5.2069,-1.017,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.5181,1.8794,0;-2.3797,.3768,0;-3.2502,1.8743,0;2.6125,1.5125,0;-2.3827,1.3768,0;2.5983,-1.5053,0;-1.5211,2.8794,0;3.8389,-1.3754,0;4.8486,.3511,0;4.3437,-.5122,0;7.3739,-2.2844,0;6.0728,-3.0296,0;7.3856,-.785,0;.8712,-.9993,0;-.4326,-.2506,0;4.7735,-2.271,0;6.0874,-.0245,0;.8707,2.0185,0;3.9191,1.2491,0;-1.8797,.3783,0;-2.8797,.3754,0;-2.3782,-.1231,0;-3.4989,1.4405,0;-3.0015,2.308,0;-3.6839,2.123,0;2.614,2.0125,0;

Duplicates CHEMBL5191565

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.sdf

Formula	C₁₈H₁₆N₂O₄S
MW	356.4
InChIKey	ZPCFAQSWZIPDRS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.1435
PSA	95.69
MR	94.4042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.93376
PM7_Total_Energy_ev	-4156.6692
PM7_Electronic_Energy_ev	-30798.35144
PM7_Dipole_Debye	9.66736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	347.87
PM7_COSMO_Volue_cubic_ang	397.52
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.371
PM7_Electronigativity_ev	5.371
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.4622708833413345
OPENEYE_Name	3-(benzenesulfonyl)-~{N},~{N}-dimethyl-4-oxo-1~{H}-quinoline-7-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)c2c[nH]c3cc(ccc3c2=O)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1ccc2c(c1)[nH]cc(c2=O)S(=O)(=O)c1ccccc1)C
InChI	1/C18H16N2O4S/c1-20(2)18(22)12-8-9-14-15(10-12)19-11-16(17(14)21)25(23,24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H16N2O4S/c1-20(2)18(22)12-8-9-14-15(10-12)19-11-16(17(14)21)25(23,24)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,21)
AuxInfo	1/1/N:17,18,1,2,3,6,7,5,4,8,13,10,12,9,11,15,14,16,19,20,21,22,23,24,25/E:(1,2)(4,5)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;s8d9;d6s7;;s9;d13s14;s10;;;s11s13;s16s17s18;d14;d16;;;s12s15d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;/rC:6.9423,-2.032,0;6.0749,-2.5296,0;6.9508,-1.032,0;.8707,-.4993,0;;5.2072,-2.0222,0;6.0831,-.5245,0;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;5.2069,-1.017,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.5181,1.8794,0;-2.3797,.3768,0;-3.2502,1.8743,0;2.6125,1.5125,0;-2.3827,1.3768,0;2.5983,-1.5053,0;-1.5211,2.8794,0;3.8389,-1.3754,0;4.8486,.3511,0;4.3437,-.5122,0;7.3739,-2.2844,0;6.0728,-3.0296,0;7.3856,-.785,0;.8712,-.9993,0;-.4326,-.2506,0;4.7735,-2.271,0;6.0874,-.0245,0;.8707,2.0185,0;3.9191,1.2491,0;-1.8797,.3783,0;-2.8797,.3754,0;-2.3782,-.1231,0;-3.4989,1.4405,0;-3.0015,2.308,0;-3.6839,2.123,0;2.614,2.0125,0;
Duplicates	CHEMBL5191565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191565.sdf