CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193378 (2535870)

Formula C₂₄H₁₇NO₂

MW 351.4

InChIKey GVBJKUTXUUVCHY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 5.7704

PSA 50.19

MR 109.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.55863

PM7_Total_Energy_ev -3952.79197

PM7_Electronic_Energy_ev -29213.47638

PM7_Dipole_Debye 1.01619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 382.98

PM7_COSMO_Volue_cubic_ang 420.72

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 3.824167212667213

OPENEYE_Name 2-[4-[(~{E})-styryl]phenyl]quinoline-4-carboxylic acid

SMILES c1ccc(cc1)C=Cc2ccc(cc2)c3cc(c4ccccc4n3)C(=O)O

Canonical_SMILES OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)/C=C/c1ccccc1

InChI 1/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/f/h26H

InChI_3D 1S/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/b11-10+

AuxInfo 1/1/N:1,3,4,2,5,9,10,6,13,22,23,11,12,7,8,14,17,18,16,15,19,20,21,24,25,26,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:1,3,4,2,5,9,10,6,13,22,23,11,12,7,8,14,17,18,16,15,19,20,21,24,25,27,26/E:(2,3)(6,7)(12,13)(14,15)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;;d6;s7d8;d9s10;s11d12;d14s15;d13s15;s14s16;s17;s18w22;s19;s20d21;d24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s27;/rC:9.589,5.4793,0;;9.5865,4.4793,0;8.7271,5.9864,0;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;8.7133,3.9813,0;7.8539,5.4885,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;7.8426,4.4834,0;6.0999,2.4927,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;6.9739,3.988,0;6.9686,2.988,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;10.0233,5.727,0;-.4326,-.2506,0;10.0186,4.2276,0;8.7304,6.4864,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;8.7121,3.4813,0;7.4229,5.7421,0;5.2303,3.4948,0;6.5195,1.234,0;.8707,2.0185,0;3.9121,-.2597,0;6.5422,4.2403,0;7.4002,2.7357,0;3.4588,-2.5101,0;

Duplicates CHEMBL5193378

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.sdf

Formula	C₂₄H₁₇NO₂
MW	351.4
InChIKey	GVBJKUTXUUVCHY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	5.7704
PSA	50.19
MR	109.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.55863
PM7_Total_Energy_ev	-3952.79197
PM7_Electronic_Energy_ev	-29213.47638
PM7_Dipole_Debye	1.01619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	382.98
PM7_COSMO_Volue_cubic_ang	420.72
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	3.824167212667213
OPENEYE_Name	2-[4-[(~{E})-styryl]phenyl]quinoline-4-carboxylic acid
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)c3cc(c4ccccc4n3)C(=O)O
Canonical_SMILES	OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)/C=C/c1ccccc1
InChI	1/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/f/h26H
InChI_3D	1S/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/b11-10+
AuxInfo	1/1/N:1,3,4,2,5,9,10,6,13,22,23,11,12,7,8,14,17,18,16,15,19,20,21,24,25,26,27/E:(2,3)(6,7)(12,13)(14,15)(26,27)/F:1,3,4,2,5,9,10,6,13,22,23,11,12,7,8,14,17,18,16,15,19,20,21,24,25,27,26/E:(2,3)(6,7)(12,13)(14,15)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;;d6;s7d8;d9s10;s11d12;d14s15;d13s15;s14s16;s17;s18w22;s19;s20d21;d24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s27;/rC:9.589,5.4793,0;;9.5865,4.4793,0;8.7271,5.9864,0;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;8.7133,3.9813,0;7.8539,5.4885,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;7.8426,4.4834,0;6.0999,2.4927,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;6.9739,3.988,0;6.9686,2.988,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;10.0233,5.727,0;-.4326,-.2506,0;10.0186,4.2276,0;8.7304,6.4864,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;8.7121,3.4813,0;7.4229,5.7421,0;5.2303,3.4948,0;6.5195,1.234,0;.8707,2.0185,0;3.9121,-.2597,0;6.5422,4.2403,0;7.4002,2.7357,0;3.4588,-2.5101,0;
Duplicates	CHEMBL5193378
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193378.sdf