CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16267 (12962)

Formula C₁₈H₁₅ClN₄O₂

MW 354.8

InChIKey NEQYWYXGTJDAKR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.99798

PSA 90.68

MR 98.4154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.75313

PM7_Total_Energy_ev -4015.06828

PM7_Electronic_Energy_ev -29880.07638

PM7_Dipole_Debye 4.09203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 359.51

PM7_COSMO_Volue_cubic_ang 405.91

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 3.3953967514124295

OPENEYE_Name 5-[[(1~{S})-1-(6-chloro-2-oxo-1~{H}-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxo-pyridine-2-carbonitrile

SMILES C(#N)c1ccc(c(=O)n1C)NC(c2cc3cc(ccc3[nH]c2=O)Cl)C

Canonical_SMILES N#Cc1ccc(c(=O)n1C)N[C@H](c1cc2cc(Cl)ccc2[nH]c1=O)C

InChI 1/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1

AuxInfo 1/1/N:16,17,3,9,2,10,4,8,1,18,5,7,11,12,6,13,14,15,25,19,22,20,21,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d5;s3d4;s5;;s9;s1d9;d8;d10;s12;s13;;;s12s16;t1;s6s14;s11s15s17;s13s18;d14;d15;s7;s2;s3;s4;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s20;s22;/rC:8.6888,.9623,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;7.8107,-.5341,0;6.9397,-1.0255,0;7.8178,.471,0;3.4805,-.0073,0;6.0757,-.5219,0;3.4848,1.0014,0;6.0828,.4833,0;3.8389,-1.3754,0;6.961,1.9848,0;4.3437,-.5122,0;9.5598,1.4536,0;2.6125,1.5125,0;6.9539,.9849,0;5.2069,-1.017,0;4.3535,1.4968,0;5.2189,.9869,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.2416,-.7878,0;6.9362,-1.5255,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;7.4609,1.9813,0;6.461,1.9884,0;6.9645,2.4848,0;4.5961,-.0806,0;2.614,2.0125,0;5.2041,-1.517,0;

Duplicates DB16267

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.sdf

Formula	C₁₈H₁₅ClN₄O₂
MW	354.8
InChIKey	NEQYWYXGTJDAKR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.99798
PSA	90.68
MR	98.4154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.75313
PM7_Total_Energy_ev	-4015.06828
PM7_Electronic_Energy_ev	-29880.07638
PM7_Dipole_Debye	4.09203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	359.51
PM7_COSMO_Volue_cubic_ang	405.91
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	3.3953967514124295
OPENEYE_Name	5-[[(1~{S})-1-(6-chloro-2-oxo-1~{H}-quinolin-3-yl)ethyl]amino]-1-methyl-6-oxo-pyridine-2-carbonitrile
SMILES	C(#N)c1ccc(c(=O)n1C)NC(c2cc3cc(ccc3[nH]c2=O)Cl)C
Canonical_SMILES	N#Cc1ccc(c(=O)n1C)N[C@H](c1cc2cc(Cl)ccc2[nH]c1=O)C
InChI	1/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1
AuxInfo	1/1/N:16,17,3,9,2,10,4,8,1,18,5,7,11,12,6,13,14,15,25,19,22,20,21,23,24/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d5;s3d4;s5;;s9;s1d9;d8;d10;s12;s13;;;s12s16;t1;s6s14;s11s15s17;s13s18;d14;d15;s7;s2;s3;s4;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s20;s22;/rC:8.6888,.9623,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;7.8107,-.5341,0;6.9397,-1.0255,0;7.8178,.471,0;3.4805,-.0073,0;6.0757,-.5219,0;3.4848,1.0014,0;6.0828,.4833,0;3.8389,-1.3754,0;6.961,1.9848,0;4.3437,-.5122,0;9.5598,1.4536,0;2.6125,1.5125,0;6.9539,.9849,0;5.2069,-1.017,0;4.3535,1.4968,0;5.2189,.9869,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;8.2416,-.7878,0;6.9362,-1.5255,0;4.2705,-1.6278,0;3.5864,-1.807,0;3.4072,-1.1229,0;7.4609,1.9813,0;6.461,1.9884,0;6.9645,2.4848,0;4.5961,-.0806,0;2.614,2.0125,0;5.2041,-1.517,0;
Duplicates	DB16267
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16267.sdf