CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105913 (6171)

Formula C₁₇H₁₄N₄O

MW 290.32

InChIKey NHWOTOQPRYZNAV-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.7457

PSA 65.96

MR 87.2674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.06938

PM7_Total_Energy_ev -3314.90368

PM7_Electronic_Energy_ev -23267.35541

PM7_Dipole_Debye 6.04633

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.068

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 311.15

PM7_COSMO_Volue_cubic_ang 334.98

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.068

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 2.817230296254891

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

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

Canonical_SMILES COc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N

InChI 1/C17H14N4O/c1-22-12-8-6-11(7-9-12)21-10-14-13-4-2-3-5-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H14N4O/c1-22-12-8-6-11(7-9-12)21-10-14-13-4-2-3-5-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,16,21,18,19,20,22/E:(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;;s12d16;d13;s9s14s19;s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/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;5.3361,6.9342,0;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;4.9023,6.6856,0;5.7699,7.1828,0;5.0875,7.368,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL105913

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.sdf

Formula	C₁₇H₁₄N₄O
MW	290.32
InChIKey	NHWOTOQPRYZNAV-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.7457
PSA	65.96
MR	87.2674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.06938
PM7_Total_Energy_ev	-3314.90368
PM7_Electronic_Energy_ev	-23267.35541
PM7_Dipole_Debye	6.04633
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.068
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	311.15
PM7_COSMO_Volue_cubic_ang	334.98
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.068
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	2.817230296254891
OPENEYE_Name	2-(4-methoxyphenyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N
InChI	1/C17H14N4O/c1-22-12-8-6-11(7-9-12)21-10-14-13-4-2-3-5-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H14N4O/c1-22-12-8-6-11(7-9-12)21-10-14-13-4-2-3-5-15(13)19-17(18)16(14)20-21/h2-10H,1H3,(H2,18,19)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,16,21,18,19,20,22/E:(6,7)(8,9)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d9s10;d4s10;s11;s5d6;s7d8;s13;;s12d16;d13;s9s14s19;s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/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;5.3361,6.9342,0;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;4.9023,6.6856,0;5.7699,7.1828,0;5.0875,7.368,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL105913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105913.sdf