CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106520 (6883)

Formula C₂₁H₂₀N₄

MW 328.42

InChIKey GUVZSNZDGRSOLX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.0012

PSA 42.74

MR 102.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.15653

PM7_Total_Energy_ev -3592.37631

PM7_Electronic_Energy_ev -28818.44241

PM7_Dipole_Debye 4.4086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 358.9

PM7_COSMO_Volue_cubic_ang 402.04

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 2.841037309132815

OPENEYE_Name ~{N}-cyclopentyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine

SMILES c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC5CCCC5

Canonical_SMILES C1CCC(C1)Nc1nc2ccccc2c2c1nn(c2)c1ccccc1

InChI 1/C21H20N4/c1-2-10-16(11-3-1)25-14-18-17-12-6-7-13-19(17)23-21(20(18)24-25)22-15-8-4-5-9-15/h1-3,6-7,10-15H,4-5,8-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H20N4/c1-2-10-16(11-3-1)25-14-18-17-12-6-7-13-19(17)23-21(20(18)24-25)22-15-8-4-5-9-15/h1-3,6-7,10-15H,4-5,8-9H2,(H,22,23)

AuxInfo 1/1/N:1,4,5,17,18,2,3,19,20,8,9,6,7,10,21,15,11,12,13,14,16,25,22,23,24/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;s12;d8s9;s14;;s17;s17;s18;s19s20;s13d16;d14;s10s15s23;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.3306,5.2021,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;.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;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;7.2573,-.4306,0;7.4668,.5488,0;6.2614,-.5363,0;6.5966,1.0505,0;5.8562,.378,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;7.7545,-.4832,0;7.2574,-.9306,0;7.6702,1.0056,0;7.9422,.394,0;6.3654,-1.0253,0;5.7858,-.6904,0;6.224,1.3839,0;6.8898,1.4556,0;5.5614,.7818,0;4.3412,-.9975,0;

Duplicates CHEMBL106520

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.sdf

Formula	C₂₁H₂₀N₄
MW	328.42
InChIKey	GUVZSNZDGRSOLX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.0012
PSA	42.74
MR	102.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.15653
PM7_Total_Energy_ev	-3592.37631
PM7_Electronic_Energy_ev	-28818.44241
PM7_Dipole_Debye	4.4086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	358.9
PM7_COSMO_Volue_cubic_ang	402.04
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	2.841037309132815
OPENEYE_Name	~{N}-cyclopentyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine
SMILES	c1ccc(cc1)n2cc3c4ccccc4nc(c3n2)NC5CCCC5
Canonical_SMILES	C1CCC(C1)Nc1nc2ccccc2c2c1nn(c2)c1ccccc1
InChI	1/C21H20N4/c1-2-10-16(11-3-1)25-14-18-17-12-6-7-13-19(17)23-21(20(18)24-25)22-15-8-4-5-9-15/h1-3,6-7,10-15H,4-5,8-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H20N4/c1-2-10-16(11-3-1)25-14-18-17-12-6-7-13-19(17)23-21(20(18)24-25)22-15-8-4-5-9-15/h1-3,6-7,10-15H,4-5,8-9H2,(H,22,23)
AuxInfo	1/1/N:1,4,5,17,18,2,3,19,20,8,9,6,7,10,21,15,11,12,13,14,16,25,22,23,24/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;s12;d8s9;s14;;s17;s17;s18;s19s20;s13d16;d14;s10s15s23;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:5.3306,5.2021,0;0,1.0056,0;;5.8303,4.3359,0;4.3305,5.2083,0;.8679,1.5134,0;.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;1.7371,0,0;3.4726,1.0054,0;4.3198,3.4643,0;3.4748,.0022,0;7.2573,-.4306,0;7.4668,.5488,0;6.2614,-.5363,0;6.5966,1.0505,0;5.8562,.378,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;4.341,-.4975,0;5.5819,5.6344,0;-.4337,1.2543,0;-.4327,-.2506,0;6.3303,4.3351,0;4.0826,5.6424,0;.8679,2.0134,0;.8677,-.9978,0;5.5748,3.0339,0;3.3252,4.3424,0;2.4806,2.8702,0;7.7545,-.4832,0;7.2574,-.9306,0;7.6702,1.0056,0;7.9422,.394,0;6.3654,-1.0253,0;5.7858,-.6904,0;6.224,1.3839,0;6.8898,1.4556,0;5.5614,.7818,0;4.3412,-.9975,0;
Duplicates	CHEMBL106520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106520.sdf