CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194516 (2537133)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey RBVQAYDNHULOHB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.5121

PSA 42.09

MR 81.4627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.91189

PM7_Total_Energy_ev -3066.88884

PM7_Electronic_Energy_ev -21530.13662

PM7_Dipole_Debye 4.10176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 288.29

PM7_COSMO_Volue_cubic_ang 322.12

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 2.8048602140672783

OPENEYE_Name 3-methoxy-7-methyl-4-phenyl-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)c2c3ccc(cc3[nH]c(=O)c2OC)C

Canonical_SMILES COc1c(=O)[nH]c2c(c1c1ccccc1)ccc(c2)C

InChI 1/C17H15NO2/c1-11-8-9-13-14(10-11)18-17(19)16(20-2)15(13)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H15NO2/c1-11-8-9-13-14(10-11)18-17(19)16(20-2)15(13)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,19)

AuxInfo 1/1/N:16,17,1,2,3,4,5,7,6,8,11,9,10,12,13,14,15,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;d13;s14;s11;;s12s15;d15;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;5.2125,-.017,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3437,-.5122,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.965,.4174,0;5.4601,-.4514,0;5.6469,.2305,0;2.614,2.0125,0;

Duplicates CHEMBL5194516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	RBVQAYDNHULOHB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.5121
PSA	42.09
MR	81.4627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.91189
PM7_Total_Energy_ev	-3066.88884
PM7_Electronic_Energy_ev	-21530.13662
PM7_Dipole_Debye	4.10176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	288.29
PM7_COSMO_Volue_cubic_ang	322.12
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	2.8048602140672783
OPENEYE_Name	3-methoxy-7-methyl-4-phenyl-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)c2c3ccc(cc3[nH]c(=O)c2OC)C
Canonical_SMILES	COc1c(=O)[nH]c2c(c1c1ccccc1)ccc(c2)C
InChI	1/C17H15NO2/c1-11-8-9-13-14(10-11)18-17(19)16(20-2)15(13)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H15NO2/c1-11-8-9-13-14(10-11)18-17(19)16(20-2)15(13)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,19)
AuxInfo	1/1/N:16,17,1,2,3,4,5,7,6,8,11,9,10,12,13,14,15,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;d13;s14;s11;;s12s15;d15;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;5.2125,-.017,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3437,-.5122,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.965,.4174,0;5.4601,-.4514,0;5.6469,.2305,0;2.614,2.0125,0;
Duplicates	CHEMBL5194516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194516.sdf