CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102726 (2846)

Formula C₁₅H₁₃N₃

MW 235.29

InChIKey FVWANTDQRFSCAL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 2.91

logP 3.3149

PSA 37.81

MR 73.3307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.35186

PM7_Total_Energy_ev -2575.53173

PM7_Electronic_Energy_ev -16920.44333

PM7_Dipole_Debye 4.42024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 270.76

PM7_COSMO_Volue_cubic_ang 288.14

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.016446365471984

OPENEYE_Name ~{N}-benzylquinazolin-4-amine

SMILES c1ccc(cc1)CNc2c3ccccc3ncn2

Canonical_SMILES c1ccc(cc1)CNc1ncnc2c1cccc2

InChI 1/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)/f/h16H

InChI_3D 1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,10,12,11,13,14,18,16,17/E:(2,3)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;s12;d10s13;s10d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s18;/rC:6.0767,-3.5044,0;;5.212,-4.0068,0;6.0797,-2.5043,0;0,1.0056,0;.8679,-.4977,0;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.3357,-2.499,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.5097,-3.7544,0;-.4326,-.2506,0;5.2127,-4.5068,0;6.5131,-2.255,0;-.4337,1.2543,0;.8677,-.9977,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.8679,2.0135,0;3.9064,1.258,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL102726;CHEMBL1444764_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.sdf

Formula	C₁₅H₁₃N₃
MW	235.29
InChIKey	FVWANTDQRFSCAL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	2.91
logP	3.3149
PSA	37.81
MR	73.3307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.35186
PM7_Total_Energy_ev	-2575.53173
PM7_Electronic_Energy_ev	-16920.44333
PM7_Dipole_Debye	4.42024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	270.76
PM7_COSMO_Volue_cubic_ang	288.14
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.016446365471984
OPENEYE_Name	~{N}-benzylquinazolin-4-amine
SMILES	c1ccc(cc1)CNc2c3ccccc3ncn2
Canonical_SMILES	c1ccc(cc1)CNc1ncnc2c1cccc2
InChI	1/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,10,12,11,13,14,18,16,17/E:(2,3)(6,7)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;s12;d10s13;s10d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s18;/rC:6.0767,-3.5044,0;;5.212,-4.0068,0;6.0797,-2.5043,0;0,1.0056,0;.8679,-.4977,0;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.3357,-2.499,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.5097,-3.7544,0;-.4326,-.2506,0;5.2127,-4.5068,0;6.5131,-2.255,0;-.4337,1.2543,0;.8677,-.9977,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.8679,2.0135,0;3.9064,1.258,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL102726;CHEMBL1444764_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102726.sdf