CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107071 (7510)

Formula C₁₆H₁₃Cl₂N₃O

MW 334.2

InChIKey MWTPPQWWCAVXIS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

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 3.72

logP 4.022

PSA 46.92

MR 92.0267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.8453

PM7_Total_Energy_ev -3528.32991

PM7_Electronic_Energy_ev -25208.77871

PM7_Dipole_Debye 3.30719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 320.57

PM7_COSMO_Volue_cubic_ang 366.04

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.9049733464955576

OPENEYE_Name 3-(2,6-dichlorophenyl)-1-methyl-7-(methylamino)-1,6-naphthyridin-2-one

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NC)Cl

Canonical_SMILES CNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C16H13Cl2N3O/c1-19-14-7-13-9(8-20-14)6-10(16(22)21(13)2)15-11(17)4-3-5-12(15)18/h3-8H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H13Cl2N3O/c1-19-14-7-13-9(8-20-14)6-10(16(22)21(13)2)15-11(17)4-3-5-12(15)18/h3-8H,1-2H3,(H,19,20)

AuxInfo 1/1/N:16,15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,21,22,19,17,18,20/E:(4,5)(11,12)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s5d11;s8s14s15;s11s16;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s19;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.851,2.5151,0;-4.851,2.5121,0;-4.3524,3.0136,0;-4.7803,1.2624,0;

Duplicates CHEMBL107071

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.sdf

Formula	C₁₆H₁₃Cl₂N₃O
MW	334.2
InChIKey	MWTPPQWWCAVXIS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
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	3.72
logP	4.022
PSA	46.92
MR	92.0267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.8453
PM7_Total_Energy_ev	-3528.32991
PM7_Electronic_Energy_ev	-25208.77871
PM7_Dipole_Debye	3.30719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	320.57
PM7_COSMO_Volue_cubic_ang	366.04
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.9049733464955576
OPENEYE_Name	3-(2,6-dichlorophenyl)-1-methyl-7-(methylamino)-1,6-naphthyridin-2-one
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(cc3n(c2=O)C)NC)Cl
Canonical_SMILES	CNc1ncc2c(c1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C16H13Cl2N3O/c1-19-14-7-13-9(8-20-14)6-10(16(22)21(13)2)15-11(17)4-3-5-12(15)18/h3-8H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H13Cl2N3O/c1-19-14-7-13-9(8-20-14)6-10(16(22)21(13)2)15-11(17)4-3-5-12(15)18/h3-8H,1-2H3,(H,19,20)
AuxInfo	1/1/N:16,15,1,2,3,12,4,5,6,13,9,10,8,11,7,14,21,22,19,17,18,20/E:(4,5)(11,12)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d4s6;s2d7;d3s7;s4;s6;s7d12;s13;;;s5d11;s8s14s15;s11s16;d14;s9;s10;s1;s2;s3;s4;s5;s12;s15;s15;s15;s16;s16;s16;s19;/rC:2.5986,-1.5094,0;2.5983,-.5094,0;1.7267,-2.0097,0;-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-1.7391,1.0162,0;1.7351,-.0046,0;.8546,-1.51,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-.8651,2.5198,0;-4.351,2.5136,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;.873,1.5041,0;1.7392,.9954,0;-.0128,-2.0077,0;3.0313,-1.76,0;3.032,-.2606,0;1.7268,-2.5097,0;-2.6098,2.0258,0;-2.6093,-.992,0;-.8794,-.998,0;-.3651,2.5183,0;-1.3651,2.5213,0;-.8636,3.0198,0;-3.851,2.5151,0;-4.851,2.5121,0;-4.3524,3.0136,0;-4.7803,1.2624,0;
Duplicates	CHEMBL107071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107071.sdf