CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101882 (2024)

Formula C₁₈H₁₄ClN₃

MW 307.78

InChIKey OMYBDFUBRCEEPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.8439

PSA 30.71

MR 91.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.4629

PM7_Total_Energy_ev -3223.69201

PM7_Electronic_Energy_ev -24143.70919

PM7_Dipole_Debye 4.35142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 310.87

PM7_COSMO_Volue_cubic_ang 350.58

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.217533287419651

OPENEYE_Name 4-chloro-3-methyl-1-(m-tolyl)pyrazolo[4,5-c]quinoline

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

Canonical_SMILES Cc1cccc(c1)n1nc(c2c1c1ccccc1nc2Cl)C

InChI 1/C18H14ClN3/c1-11-6-5-7-13(10-11)22-17-14-8-3-4-9-15(14)20-18(19)16(17)12(2)21-22/h3-10H,1-2H3

InChI_3D 1S/C18H14ClN3/c1-11-6-5-7-13(10-11)22-17-14-8-3-4-9-15(14)20-18(19)16(17)12(2)21-22/h3-10H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,5,7,4,6,8,11,15,14,9,12,10,13,16,22,19,20,21/rA:36nCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;d7s8;s10;s10;s11;s15;s12d16;d15;s13s14s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;1.2849,5.5078,0;.8679,1.5134,0;.3067,5.3001,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;1.7358,1.0056,0;3.4726,1.0054,0;-.0081,4.3509,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;4.224,1.6775,0;3.4748,.0022,0;-1.7215,3.995,0;5.2015,1.4664,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;1.4403,5.983,0;.8679,2.0134,0;-.0267,5.6728,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-1.6198,3.5055,0;-1.8232,4.4846,0;-2.2111,3.8933,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL101882

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.sdf

Formula	C₁₈H₁₄ClN₃
MW	307.78
InChIKey	OMYBDFUBRCEEPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.8439
PSA	30.71
MR	91.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.4629
PM7_Total_Energy_ev	-3223.69201
PM7_Electronic_Energy_ev	-24143.70919
PM7_Dipole_Debye	4.35142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	310.87
PM7_COSMO_Volue_cubic_ang	350.58
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.217533287419651
OPENEYE_Name	4-chloro-3-methyl-1-(m-tolyl)pyrazolo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(c(nn3c4cccc(c4)C)C)c(n2)Cl
Canonical_SMILES	Cc1cccc(c1)n1nc(c2c1c1ccccc1nc2Cl)C
InChI	1/C18H14ClN3/c1-11-6-5-7-13(10-11)22-17-14-8-3-4-9-15(14)20-18(19)16(17)12(2)21-22/h3-10H,1-2H3
InChI_3D	1S/C18H14ClN3/c1-11-6-5-7-13(10-11)22-17-14-8-3-4-9-15(14)20-18(19)16(17)12(2)21-22/h3-10H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,5,7,4,6,8,11,15,14,9,12,10,13,16,22,19,20,21/rA:36nCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;;s5d8;d6s9;s9d10;d7s8;s10;s10;s11;s15;s12d16;d15;s13s14s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;1.2849,5.5078,0;.8679,1.5134,0;.3067,5.3001,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;1.7358,1.0056,0;3.4726,1.0054,0;-.0081,4.3509,0;1.7371,0,0;2.6012,1.5124,0;1.6472,3.8018,0;4.224,1.6775,0;3.4748,.0022,0;-1.7215,3.995,0;5.2015,1.4664,0;2.6038,-.4989,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;1.4403,5.983,0;.8679,2.0134,0;-.0267,5.6728,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-1.6198,3.5055,0;-1.8232,4.4846,0;-2.2111,3.8933,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL101882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101882.sdf