CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104178 (4321)

Formula C₁₆H₁₁ClN₄

MW 294.74

InChIKey NLQSUGLAMHEOIM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3905

PSA 56.73

MR 85.7854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.43185

PM7_Total_Energy_ev -3123.49823

PM7_Electronic_Energy_ev -21295.3911

PM7_Dipole_Debye 2.48561

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.226

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 301.25

PM7_COSMO_Volue_cubic_ang 325.7

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.226

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 3.304651536009274

OPENEYE_Name 2-(4-chlorophenyl)pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N

InChI 1/C16H11ClN4/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)19-16(18)15(13)20-21/h1-9H,(H2,18,19)/f/h18H2

InChI_3D 1S/C16H11ClN4/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)19-16(18)15(13)20-21/h1-9H,(H2,18,19)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,15,14,10,11,12,13,16,21,20,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;s12d16;d13;s9s14s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;5.3305,5.2021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.8333,6.0666,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL104178

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.sdf

Formula	C₁₆H₁₁ClN₄
MW	294.74
InChIKey	NLQSUGLAMHEOIM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3905
PSA	56.73
MR	85.7854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.43185
PM7_Total_Energy_ev	-3123.49823
PM7_Electronic_Energy_ev	-21295.3911
PM7_Dipole_Debye	2.48561
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.226
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	301.25
PM7_COSMO_Volue_cubic_ang	325.7
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.226
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	3.304651536009274
OPENEYE_Name	2-(4-chlorophenyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N
InChI	1/C16H11ClN4/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)19-16(18)15(13)20-21/h1-9H,(H2,18,19)/f/h18H2
InChI_3D	1S/C16H11ClN4/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)19-16(18)15(13)20-21/h1-9H,(H2,18,19)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,15,14,10,11,12,13,16,21,20,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;s12d16;d13;s9s14s18;s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;3.82,4.3305,0;5.3198,3.4582,0;4.3254,5.1994,0;5.8252,4.3271,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;5.3305,5.2021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.8333,6.0666,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;3.32,4.3314,0;5.5678,3.024,0;4.0755,5.6325,0;6.3252,4.324,0;2.4806,2.8702,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL104178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104178.sdf