CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07202 (6595)

Formula C₁₉H₁₃ClN₂O₂

MW 336.78

InChIKey QINNOQKHPLWGBK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.8119

PSA 58.89

MR 95.4777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.7709

PM7_Total_Energy_ev -3737.10625

PM7_Electronic_Energy_ev -27881.97597

PM7_Dipole_Debye 3.4262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 328.99

PM7_COSMO_Volue_cubic_ang 377.32

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.7196670928151367

OPENEYE_Name 6-chloro-3-(3-methylisoxazol-5-yl)-4-phenyl-1~{H}-quinolin-2-one

SMILES c1ccc(cc1)c2c3cc(ccc3[nH]c(=O)c2c4cc(no4)C)Cl

Canonical_SMILES Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl

InChI 1/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)

AuxInfo 1/1/N:19,1,2,3,4,5,7,6,9,8,15,10,13,11,12,14,16,17,18,24,21,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;d9;s9;s10s11;s14d16;s17;s15;d15;s12s18;d18;s14s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;/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;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;5.2582,-.1078,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;4.3437,-.5122,0;5.9245,-.8555,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9194,-.755,0;5.4213,-1.7215,0;2.6125,1.5125,0;4.3535,1.4968,0;4.4397,-1.5079,0;-.8653,-.5013,0;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.3641,.3809,0;6.9697,-1.2524,0;6.8691,-.2575,0;7.4169,-.7047,0;2.614,2.0125,0;

Duplicates DB07202

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.sdf

Formula	C₁₉H₁₃ClN₂O₂
MW	336.78
InChIKey	QINNOQKHPLWGBK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.8119
PSA	58.89
MR	95.4777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.7709
PM7_Total_Energy_ev	-3737.10625
PM7_Electronic_Energy_ev	-27881.97597
PM7_Dipole_Debye	3.4262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	328.99
PM7_COSMO_Volue_cubic_ang	377.32
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.7196670928151367
OPENEYE_Name	6-chloro-3-(3-methylisoxazol-5-yl)-4-phenyl-1~{H}-quinolin-2-one
SMILES	c1ccc(cc1)c2c3cc(ccc3[nH]c(=O)c2c4cc(no4)C)Cl
Canonical_SMILES	Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
InChI	1/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
AuxInfo	1/1/N:19,1,2,3,4,5,7,6,9,8,15,10,13,11,12,14,16,17,18,24,21,20,22,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;d9;s9;s10s11;s14d16;s17;s15;d15;s12s18;d18;s14s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s21;/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;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;5.2582,-.1078,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;4.3437,-.5122,0;5.9245,-.8555,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9194,-.755,0;5.4213,-1.7215,0;2.6125,1.5125,0;4.3535,1.4968,0;4.4397,-1.5079,0;-.8653,-.5013,0;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.3641,.3809,0;6.9697,-1.2524,0;6.8691,-.2575,0;7.4169,-.7047,0;2.614,2.0125,0;
Duplicates	DB07202
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07202.sdf