CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03509 (3792)

Formula C₁₅H₁₀ClN₃O

MW 283.72

InChIKey FLYGLPYJEQPCFY-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.7494

PSA 68.87

MR 78.0789

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.9877

PM7_Total_Energy_ev -3097.32855

PM7_Electronic_Energy_ev -20298.30978

PM7_Dipole_Debye 3.39698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -2.071

PM7_COSMO_Area_square_ang 285.21

PM7_COSMO_Volue_cubic_ang 310.54

PM7_Electron_Affinity_ev 2.071

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.947

PM7_Electronigativity_ev 5.947

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 4.562281862745098

OPENEYE_Name 3-(4-chlorophenyl)quinoxaline-5-carboxamide

SMILES c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N

Canonical_SMILES Clc1ccc(cc1)c1cnc2c(n1)c(ccc2)C(=O)N

InChI 1/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)/f/h17H2

InChI_3D 1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,13,10,11,14,12,15,20,18,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4;d5;d10s11;s6d7;s8s9;s10;d8s11;s12d14;s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:;5.2054,-1.0012,0;4.3377,-2.5036,0;0,-1.0057,0;.8679,.5078,0;6.0759,-1.5039,0;5.2082,-3.0063,0;3.4735,.0022,0;4.3408,-1.5036,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;6.0817,-2.509,0;3.4748,-1.0035,0;.8676,-2.5035,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7334,-3.0038,0;.0014,-3.0032,0;6.9477,-3.0091,0;-.4337,.2487,0;5.2048,-.5012,0;3.9043,-2.7529,0;-.4327,-1.2563,0;.8679,1.0078,0;6.5082,-1.2527,0;5.2067,-3.5063,0;3.9064,.2523,0;2.1665,-2.7539,0;1.7333,-3.5038,0;

Duplicates DB03509

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.sdf

Formula	C₁₅H₁₀ClN₃O
MW	283.72
InChIKey	FLYGLPYJEQPCFY-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.7494
PSA	68.87
MR	78.0789
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.9877
PM7_Total_Energy_ev	-3097.32855
PM7_Electronic_Energy_ev	-20298.30978
PM7_Dipole_Debye	3.39698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-2.071
PM7_COSMO_Area_square_ang	285.21
PM7_COSMO_Volue_cubic_ang	310.54
PM7_Electron_Affinity_ev	2.071
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.947
PM7_Electronigativity_ev	5.947
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	4.562281862745098
OPENEYE_Name	3-(4-chlorophenyl)quinoxaline-5-carboxamide
SMILES	c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N
Canonical_SMILES	Clc1ccc(cc1)c1cnc2c(n1)c(ccc2)C(=O)N
InChI	1/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)/f/h17H2
InChI_3D	1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,13,10,11,14,12,15,20,18,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4;d5;d10s11;s6d7;s8s9;s10;d8s11;s12d14;s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;/rC:;5.2054,-1.0012,0;4.3377,-2.5036,0;0,-1.0057,0;.8679,.5078,0;6.0759,-1.5039,0;5.2082,-3.0063,0;3.4735,.0022,0;4.3408,-1.5036,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;6.0817,-2.509,0;3.4748,-1.0035,0;.8676,-2.5035,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7334,-3.0038,0;.0014,-3.0032,0;6.9477,-3.0091,0;-.4337,.2487,0;5.2048,-.5012,0;3.9043,-2.7529,0;-.4327,-1.2563,0;.8679,1.0078,0;6.5082,-1.2527,0;5.2067,-3.5063,0;3.9064,.2523,0;2.1665,-2.7539,0;1.7333,-3.5038,0;
Duplicates	DB03509
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03509.sdf