CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103970 (4090)

Formula C₂₀H₁₇N₃

MW 299.37

InChIKey ICZIGXOJENZUBZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.0291

PSA 37.81

MR 95.6437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.40165

PM7_Total_Energy_ev -3243.6482

PM7_Electronic_Energy_ev -24430.12801

PM7_Dipole_Debye 4.28566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 326.98

PM7_COSMO_Volue_cubic_ang 367.96

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.0551962427011934

OPENEYE_Name ~{N}-[(1~{R})-1-(2-naphthyl)ethyl]quinazolin-4-amine

SMILES c1ccc2cc(ccc2c1)C(C)Nc3c4ccccc4ncn3

Canonical_SMILES C[C@H](c1ccc2c(c1)cccc2)Nc1ncnc2c1cccc2

InChI 1/C20H17N3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20-18-8-4-5-9-19(18)21-13-22-20/h2-14H,1H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C20H17N3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20-18-8-4-5-9-19(18)21-13-22-20/h2-14H,1H3,(H,21,22,23)/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,10,8,9,11,12,20,13,16,14,15,17,18,21,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d10s15;s15;;s16s19;d12s17;s12d18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s23;/rC:7.5939,-5.3792,0;6.7228,-5.8817,0;;0,1.0056,0;7.5914,-4.3786,0;5.8493,-5.3837,0;.8679,-.4977,0;6.725,-2.8745,0;5.8557,-2.3704,0;.8679,1.5135,0;4.9841,-3.8818,0;3.4735,1.0079,0;6.7259,-3.8745,0;5.8554,-4.3782,0;1.7371,0,0;4.9852,-2.8741,0;1.7358,1.0056,0;2.6038,-.4989,0;2.9696,-2.865,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;8.0272,-5.6287,0;6.7241,-6.3817,0;-.4326,-.2506,0;-.4337,1.2543,0;8.0246,-4.1289,0;5.4162,-5.6335,0;.8677,-.9977,0;7.1581,-2.6247,0;5.8559,-1.8704,0;.8679,2.0135,0;4.5517,-4.1328,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL103970;CHEMBL318759

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.sdf

Formula	C₂₀H₁₇N₃
MW	299.37
InChIKey	ICZIGXOJENZUBZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.0291
PSA	37.81
MR	95.6437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.40165
PM7_Total_Energy_ev	-3243.6482
PM7_Electronic_Energy_ev	-24430.12801
PM7_Dipole_Debye	4.28566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	326.98
PM7_COSMO_Volue_cubic_ang	367.96
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.0551962427011934
OPENEYE_Name	~{N}-[(1~{R})-1-(2-naphthyl)ethyl]quinazolin-4-amine
SMILES	c1ccc2cc(ccc2c1)C(C)Nc3c4ccccc4ncn3
Canonical_SMILES	C[C@H](c1ccc2c(c1)cccc2)Nc1ncnc2c1cccc2
InChI	1/C20H17N3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20-18-8-4-5-9-19(18)21-13-22-20/h2-14H,1H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C20H17N3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20-18-8-4-5-9-19(18)21-13-22-20/h2-14H,1H3,(H,21,22,23)/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,10,8,9,11,12,20,13,16,14,15,17,18,21,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d10s15;s15;;s16s19;d12s17;s12d18;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s23;/rC:7.5939,-5.3792,0;6.7228,-5.8817,0;;0,1.0056,0;7.5914,-4.3786,0;5.8493,-5.3837,0;.8679,-.4977,0;6.725,-2.8745,0;5.8557,-2.3704,0;.8679,1.5135,0;4.9841,-3.8818,0;3.4735,1.0079,0;6.7259,-3.8745,0;5.8554,-4.3782,0;1.7371,0,0;4.9852,-2.8741,0;1.7358,1.0056,0;2.6038,-.4989,0;2.9696,-2.865,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;8.0272,-5.6287,0;6.7241,-6.3817,0;-.4326,-.2506,0;-.4337,1.2543,0;8.0246,-4.1289,0;5.4162,-5.6335,0;.8677,-.9977,0;7.1581,-2.6247,0;5.8559,-1.8704,0;.8679,2.0135,0;4.5517,-4.1328,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL103970;CHEMBL318759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103970.sdf