CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103116 (3213)

Formula C₁₇H₁₇N₃

MW 263.34

InChIKey WYMCYWLZOSQGEO-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 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 3.74

logP 4.1843

PSA 37.81

MR 83.1037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.68706

PM7_Total_Energy_ev -2875.64987

PM7_Electronic_Energy_ev -20618.67543

PM7_Dipole_Debye 4.85368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 302.71

PM7_COSMO_Volue_cubic_ang 330.51

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.969975047318612

OPENEYE_Name ~{N}-[(1~{S})-1-(p-tolyl)ethyl]quinazolin-4-amine

SMILES c1ccc2c(c1)c(ncn2)NC(c3ccc(cc3)C)C

Canonical_SMILES Cc1ccc(cc1)[C@@H](Nc1ncnc2c1cccc2)C

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

InChI_3D 1S/C17H17N3/c1-12-7-9-14(10-8-12)13(2)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-11,13H,1-2H3,(H,18,19,20)/t13-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,8,4,5,6,7,9,11,17,12,10,13,14,18,19,20/E:(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s10;s11;;s12s16;d9s13;s9d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;0,1.0056,0;.8679,-.4977,0;5.8615,-4.3819,0;6.7291,-2.8794,0;4.991,-3.8792,0;5.8587,-2.3767,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;6.7262,-3.8794,0;4.9852,-2.8741,0;1.7358,1.0056,0;2.6038,-.4989,0;7.5922,-4.3795,0;2.9696,-2.865,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.8622,-4.8819,0;7.1625,-2.63,0;4.5588,-4.1305,0;5.8602,-1.8767,0;.8679,2.0135,0;3.9064,1.258,0;7.8422,-3.9465,0;7.3421,-4.8125,0;8.0252,-4.6295,0;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 CHEMBL103116

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.sdf

Formula	C₁₇H₁₇N₃
MW	263.34
InChIKey	WYMCYWLZOSQGEO-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	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	3.74
logP	4.1843
PSA	37.81
MR	83.1037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.68706
PM7_Total_Energy_ev	-2875.64987
PM7_Electronic_Energy_ev	-20618.67543
PM7_Dipole_Debye	4.85368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	302.71
PM7_COSMO_Volue_cubic_ang	330.51
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.969975047318612
OPENEYE_Name	~{N}-[(1~{S})-1-(p-tolyl)ethyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(ncn2)NC(c3ccc(cc3)C)C
Canonical_SMILES	Cc1ccc(cc1)[C@@H](Nc1ncnc2c1cccc2)C
InChI	1/C17H17N3/c1-12-7-9-14(10-8-12)13(2)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-11,13H,1-2H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H17N3/c1-12-7-9-14(10-8-12)13(2)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-11,13H,1-2H3,(H,18,19,20)/t13-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,8,4,5,6,7,9,11,17,12,10,13,14,18,19,20/E:(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;s10;s11;;s12s16;d9s13;s9d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;0,1.0056,0;.8679,-.4977,0;5.8615,-4.3819,0;6.7291,-2.8794,0;4.991,-3.8792,0;5.8587,-2.3767,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;6.7262,-3.8794,0;4.9852,-2.8741,0;1.7358,1.0056,0;2.6038,-.4989,0;7.5922,-4.3795,0;2.9696,-2.865,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.8622,-4.8819,0;7.1625,-2.63,0;4.5588,-4.1305,0;5.8602,-1.8767,0;.8679,2.0135,0;3.9064,1.258,0;7.8422,-3.9465,0;7.3421,-4.8125,0;8.0252,-4.6295,0;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	CHEMBL103116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103116.sdf