CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101917 (2064)

Formula C₁₈H₁₃Cl₂N₃O₂

MW 374.23

InChIKey IUZCVUGIDCZCEQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.24708

PSA 67.17

MR 99.0057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.48958

PM7_Total_Energy_ev -4067.04613

PM7_Electronic_Energy_ev -29981.83833

PM7_Dipole_Debye 6.15704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.818

PM7_COSMO_Area_square_ang 357.54

PM7_COSMO_Volue_cubic_ang 409.38

PM7_Electron_Affinity_ev 1.818

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 4.0616484825066745

OPENEYE_Name 4-(2,4-dichloroanilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3Cl)Cl)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(cc1Cl)Cl)cc(c(c2)OC)OC

InChI 1/C18H13Cl2N3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C18H13Cl2N3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,3,2,6,4,5,1,7,8,15,9,16,11,10,13,14,12,24,25,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2;d8s9;s4;s5d13;s3d6;s6d11;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/rC:4.9911,-.8908,0;3.4488,-3.7653,0;4.312,-4.2701,0;.8707,-.4993,0;.8707,1.5185,0;5.1923,-2.7749,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1837,-3.7801,0;4.3292,-2.2598,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.8543,-1.3956,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0447,-4.2887,0;4.3377,-1.2598,0;3.014,-4.0122,0;4.3078,-4.7701,0;.8712,-.9993,0;.8707,2.0185,0;5.6282,-2.5299,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;

Duplicates CHEMBL101917

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.sdf

Formula	C₁₈H₁₃Cl₂N₃O₂
MW	374.23
InChIKey	IUZCVUGIDCZCEQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.24708
PSA	67.17
MR	99.0057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.48958
PM7_Total_Energy_ev	-4067.04613
PM7_Electronic_Energy_ev	-29981.83833
PM7_Dipole_Debye	6.15704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.818
PM7_COSMO_Area_square_ang	357.54
PM7_COSMO_Volue_cubic_ang	409.38
PM7_Electron_Affinity_ev	1.818
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	4.0616484825066745
OPENEYE_Name	4-(2,4-dichloroanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3Cl)Cl)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(cc1Cl)Cl)cc(c(c2)OC)OC
InChI	1/C18H13Cl2N3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C18H13Cl2N3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-14-4-3-11(19)5-13(14)20/h3-7,9H,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,3,2,6,4,5,1,7,8,15,9,16,11,10,13,14,12,24,25,19,20,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2;d8s9;s4;s5d13;s3d6;s6d11;;;t1;d7s10;s11s12;s13s17;s14s18;s15;s16;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s21;/rC:4.9911,-.8908,0;3.4488,-3.7653,0;4.312,-4.2701,0;.8707,-.4993,0;.8707,1.5185,0;5.1923,-2.7749,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1837,-3.7801,0;4.3292,-2.2598,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.8543,-1.3956,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0447,-4.2887,0;4.3377,-1.2598,0;3.014,-4.0122,0;4.3078,-4.7701,0;.8712,-.9993,0;.8707,2.0185,0;5.6282,-2.5299,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;
Duplicates	CHEMBL101917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101917.sdf