CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106346 (6671)

Formula C₁₇H₁₄N₄

MW 274.32

InChIKey XVEJYBYRDZTECS-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

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 3.42

logP 4.0455

PSA 56.73

MR 85.7414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.06173

PM7_Total_Energy_ev -3020.14587

PM7_Electronic_Energy_ev -21345.90277

PM7_Dipole_Debye 5.65239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 300.35

PM7_COSMO_Volue_cubic_ang 322.72

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.118

PM7_Global_Hardness_ev 3.559

PM7_Global_Softness_ev 0.2809778027535825

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.88975

PM7_Electrophilicity_ev 2.8664356560831696

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

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

Canonical_SMILES Cc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N

InChI 1/C17H14N4/c1-11-6-8-12(9-7-11)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/C17H14N4/c1-11-6-8-12(9-7-11)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:17,1,2,3,6,4,5,7,8,9,12,15,10,11,13,14,16,21,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;;.8679,1.5134,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3306,5.2021,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.8333,6.0666,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;5.4011,6.3179,0;6.2655,5.8152,0;6.0847,6.4988,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL106346

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.sdf

Formula	C₁₇H₁₄N₄
MW	274.32
InChIKey	XVEJYBYRDZTECS-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
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	3.42
logP	4.0455
PSA	56.73
MR	85.7414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.06173
PM7_Total_Energy_ev	-3020.14587
PM7_Electronic_Energy_ev	-21345.90277
PM7_Dipole_Debye	5.65239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	300.35
PM7_COSMO_Volue_cubic_ang	322.72
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.118
PM7_Global_Hardness_ev	3.559
PM7_Global_Softness_ev	0.2809778027535825
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.88975
PM7_Electrophilicity_ev	2.8664356560831696
OPENEYE_Name	2-(p-tolyl)pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3cn(nc3c(n2)N)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)n1nc2c(c1)c1ccccc1nc2N
InChI	1/C17H14N4/c1-11-6-8-12(9-7-11)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/C17H14N4/c1-11-6-8-12(9-7-11)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:17,1,2,3,6,4,5,7,8,9,12,15,10,11,13,14,16,21,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s11;s7d8;s14;s12;s13d16;d14;s9s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s21;s21;/rC:0,1.0056,0;;.8679,1.5134,0;5.8303,4.3359,0;4.3305,5.2083,0;.8679,-.4978,0;5.3249,3.467,0;3.8251,4.3393,0;2.814,2.4976,0;1.7358,1.0056,0;2.6012,1.5124,0;5.3306,5.2021,0;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;5.8333,6.0666,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;6.3303,4.3351,0;4.0826,5.6424,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;5.4011,6.3179,0;6.2655,5.8152,0;6.0847,6.4988,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL106346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106346.sdf