CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102147 (2309)

Formula C₁₈H₁₄ClN₃O

MW 323.78

InChIKey CXQFSIVAXRJKRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.5441

PSA 39.94

MR 92.839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.6573

PM7_Total_Energy_ev -3518.57342

PM7_Electronic_Energy_ev -26249.67437

PM7_Dipole_Debye 2.30592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 326.2

PM7_COSMO_Volue_cubic_ang 360.93

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.185585479161136

OPENEYE_Name 1-(3-chlorophenyl)-4-methoxy-3-methyl-pyrazolo[4,5-c]quinoline

SMILES c1ccc2c(c1)c3c(c(nn3c4cccc(c4)Cl)C)c(n2)OC

Canonical_SMILES COc1nc2ccccc2c2c1c(C)nn2c1cccc(c1)Cl

InChI 1/C18H14ClN3O/c1-11-16-17(22(21-11)13-7-5-6-12(19)10-13)14-8-3-4-9-15(14)20-18(16)23-2/h3-10H,1-2H3

InChI_3D 1S/C18H14ClN3O/c1-11-16-17(22(21-11)13-7-5-6-12(19)10-13)14-8-3-4-9-15(14)20-18(16)23-2/h3-10H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,7,6,4,5,8,15,14,13,9,11,10,12,16,23,19,20,21,22/rA:37nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s9d10;s6d8;d7s8;s10;s10;s15;;s11d16;d15;s12s13s20;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.8679,-.4978,0;.668,3.5984,0;.3103,5.2963,0;1.9594,4.7573,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;1.2926,5.5094,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;4.3413,-1.4975,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;1.6033,6.4599,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.8677,-.9978,0;.5127,3.1232,0;-.0247,5.6675,0;2.449,4.859,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.3415,-1.9975,0;

Duplicates CHEMBL102147

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.sdf

Formula	C₁₈H₁₄ClN₃O
MW	323.78
InChIKey	CXQFSIVAXRJKRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.5441
PSA	39.94
MR	92.839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.6573
PM7_Total_Energy_ev	-3518.57342
PM7_Electronic_Energy_ev	-26249.67437
PM7_Dipole_Debye	2.30592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	326.2
PM7_COSMO_Volue_cubic_ang	360.93
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.185585479161136
OPENEYE_Name	1-(3-chlorophenyl)-4-methoxy-3-methyl-pyrazolo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(c(nn3c4cccc(c4)Cl)C)c(n2)OC
Canonical_SMILES	COc1nc2ccccc2c2c1c(C)nn2c1cccc(c1)Cl
InChI	1/C18H14ClN3O/c1-11-16-17(22(21-11)13-7-5-6-12(19)10-13)14-8-3-4-9-15(14)20-18(16)23-2/h3-10H,1-2H3
InChI_3D	1S/C18H14ClN3O/c1-11-16-17(22(21-11)13-7-5-6-12(19)10-13)14-8-3-4-9-15(14)20-18(16)23-2/h3-10H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,7,6,4,5,8,15,14,13,9,11,10,12,16,23,19,20,21,22/rA:37nCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s9d10;s6d8;d7s8;s10;s10;s15;;s11d16;d15;s12s13s20;s16s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.8679,-.4978,0;.668,3.5984,0;.3103,5.2963,0;1.9594,4.7573,0;1.7358,1.0056,0;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;1.2926,5.5094,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;4.3413,-1.4975,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;1.6033,6.4599,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.8677,-.9978,0;.5127,3.1232,0;-.0247,5.6675,0;2.449,4.859,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.3415,-1.9975,0;
Duplicates	CHEMBL102147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102147.sdf