CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103803 (3915)

Formula C₁₇H₁₇N₃

MW 263.34

InChIKey LMCSPWSAHNTHIH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

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 3.94

logP 4.266

PSA 37.81

MR 82.9447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.15937

PM7_Total_Energy_ev -2875.42491

PM7_Electronic_Energy_ev -21069.96731

PM7_Dipole_Debye 4.04583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 298.09

PM7_COSMO_Volue_cubic_ang 333.03

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.9876923393739703

OPENEYE_Name ~{N}-[(1~{S})-1-phenylpropyl]quinazolin-4-amine

SMILES c1ccc(cc1)C(CC)Nc2c3ccccc3ncn2

Canonical_SMILES CC[C@@H](c1ccccc1)Nc1ncnc2c1cccc2

InChI 1/C17H17N3/c1-2-15(13-8-4-3-5-9-13)20-17-14-10-6-7-11-16(14)18-12-19-17/h3-12,15H,2H2,1H3,(H,18,19,20)/f/h20H

InChI_3D 1S/C17H17N3/c1-2-15(13-8-4-3-5-9-13)20-17-14-10-6-7-11-16(14)18-12-19-17/h3-12,15H,2H2,1H3,(H,18,19,20)/t15-/m0/s1

AuxInfo 1/1/N:15,16,1,3,4,2,5,7,8,6,9,10,12,11,17,13,14,18,19,20/E:(4,5)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;;s15;s12s16;d10s13;s10d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s20;/rC:6.7261,-4.6294,0;;5.8615,-5.1319,0;6.7291,-3.6294,0;0,1.0056,0;.8679,-.4977,0;4.991,-4.6292,0;5.8586,-3.1267,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.9851,-3.6241,0;1.7358,1.0056,0;2.6038,-.4989,0;2.4695,-4.4809,0;2.9696,-3.615,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;7.1591,-4.8794,0;-.4326,-.2506,0;5.8622,-5.6319,0;7.1625,-3.38,0;-.4337,1.2543,0;.8677,-.9977,0;4.5587,-4.8805,0;5.8601,-2.6267,0;.8679,2.0135,0;3.9064,1.258,0;2.0365,-4.2309,0;2.9025,-4.731,0;2.2195,-4.9139,0;2.5366,-3.3649,0;3.4026,-3.865,0;3.7197,-2.316,0;2.1706,-2.4989,0;

Duplicates CHEMBL103803

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.sdf

Formula	C₁₇H₁₇N₃
MW	263.34
InChIKey	LMCSPWSAHNTHIH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
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	3.94
logP	4.266
PSA	37.81
MR	82.9447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.15937
PM7_Total_Energy_ev	-2875.42491
PM7_Electronic_Energy_ev	-21069.96731
PM7_Dipole_Debye	4.04583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	298.09
PM7_COSMO_Volue_cubic_ang	333.03
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.9876923393739703
OPENEYE_Name	~{N}-[(1~{S})-1-phenylpropyl]quinazolin-4-amine
SMILES	c1ccc(cc1)C(CC)Nc2c3ccccc3ncn2
Canonical_SMILES	CC[C@@H](c1ccccc1)Nc1ncnc2c1cccc2
InChI	1/C17H17N3/c1-2-15(13-8-4-3-5-9-13)20-17-14-10-6-7-11-16(14)18-12-19-17/h3-12,15H,2H2,1H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H17N3/c1-2-15(13-8-4-3-5-9-13)20-17-14-10-6-7-11-16(14)18-12-19-17/h3-12,15H,2H2,1H3,(H,18,19,20)/t15-/m0/s1
AuxInfo	1/1/N:15,16,1,3,4,2,5,7,8,6,9,10,12,11,17,13,14,18,19,20/E:(4,5)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;;s15;s12s16;d10s13;s10d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s20;/rC:6.7261,-4.6294,0;;5.8615,-5.1319,0;6.7291,-3.6294,0;0,1.0056,0;.8679,-.4977,0;4.991,-4.6292,0;5.8586,-3.1267,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;4.9851,-3.6241,0;1.7358,1.0056,0;2.6038,-.4989,0;2.4695,-4.4809,0;2.9696,-3.615,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;7.1591,-4.8794,0;-.4326,-.2506,0;5.8622,-5.6319,0;7.1625,-3.38,0;-.4337,1.2543,0;.8677,-.9977,0;4.5587,-4.8805,0;5.8601,-2.6267,0;.8679,2.0135,0;3.9064,1.258,0;2.0365,-4.2309,0;2.9025,-4.731,0;2.2195,-4.9139,0;2.5366,-3.3649,0;3.4026,-3.865,0;3.7197,-2.316,0;2.1706,-2.4989,0;
Duplicates	CHEMBL103803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103803.sdf