CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103024 (3134)

Formula C₁₆H₁₅N₃

MW 249.31

InChIKey WIPBFPCDERGUGD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

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 3.44

logP 3.8759

PSA 37.81

MR 78.1377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.4436

PM7_Total_Energy_ev -2725.49202

PM7_Electronic_Energy_ev -18961.1397

PM7_Dipole_Debye 4.20154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 284.04

PM7_COSMO_Volue_cubic_ang 311.26

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.0109391074130105

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

SMILES c1ccc(cc1)C(C)Nc2c3ccccc3ncn2

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

InChI 1/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)/f/h19H

InChI_3D 1S/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)/t12-/m0/s1

AuxInfo 1/1/N:15,1,3,4,2,5,7,8,6,9,10,16,12,11,13,14,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;;s12s15;d10s13;s10d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s19;/rC:6.7262,-3.8794,0;;5.8615,-4.3819,0;6.7291,-2.8794,0;0,1.0056,0;.8679,-.4977,0;4.991,-3.8792,0;5.8587,-2.3767,0;.8679,1.5135,0;3.4735,1.0079,0;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;7.1592,-4.1294,0;-.4326,-.2506,0;5.8622,-4.8819,0;7.1625,-2.63,0;-.4337,1.2543,0;.8677,-.9977,0;4.5588,-4.1305,0;5.8602,-1.8767,0;.8679,2.0135,0;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 CHEMBL103024;CHEMBL318356;CHEMBL1550278_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.sdf

Formula	C₁₆H₁₅N₃
MW	249.31
InChIKey	WIPBFPCDERGUGD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
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	3.44
logP	3.8759
PSA	37.81
MR	78.1377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.4436
PM7_Total_Energy_ev	-2725.49202
PM7_Electronic_Energy_ev	-18961.1397
PM7_Dipole_Debye	4.20154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	284.04
PM7_COSMO_Volue_cubic_ang	311.26
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.0109391074130105
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]quinazolin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3ccccc3ncn2
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1ncnc2c1cccc2
InChI	1/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)/t12-/m0/s1
AuxInfo	1/1/N:15,1,3,4,2,5,7,8,6,9,10,16,12,11,13,14,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s11;;s12s15;d10s13;s10d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s19;/rC:6.7262,-3.8794,0;;5.8615,-4.3819,0;6.7291,-2.8794,0;0,1.0056,0;.8679,-.4977,0;4.991,-3.8792,0;5.8587,-2.3767,0;.8679,1.5135,0;3.4735,1.0079,0;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;7.1592,-4.1294,0;-.4326,-.2506,0;5.8622,-4.8819,0;7.1625,-2.63,0;-.4337,1.2543,0;.8677,-.9977,0;4.5588,-4.1305,0;5.8602,-1.8767,0;.8679,2.0135,0;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	CHEMBL103024;CHEMBL318356;CHEMBL1550278_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103024.sdf