CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103199 (3307)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey QGRFTSJIDUFKFT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.8845

PSA 47.04

MR 84.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.36892

PM7_Total_Energy_ev -3170.42044

PM7_Electronic_Energy_ev -22553.59877

PM7_Dipole_Debye 5.37785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 312.88

PM7_COSMO_Volue_cubic_ang 342.37

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.985675921251893

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

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

Canonical_SMILES COc1ccc(cc1)[C@@H](Nc1ncnc2c1cccc2)C

InChI 1/C17H17N3O/c1-12(13-7-9-14(21-2)10-8-13)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/f/h20H

InChI_3D 1S/C17H17N3O/c1-12(13-7-9-14(21-2)10-8-13)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/t12-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,8,9,17,11,13,10,12,14,18,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;s10;;;s11s15;d9s12;s9d14;s14s17;s13s16;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;4.3327,-3.4991,0;5.2003,-1.9966,0;.8679,1.5135,0;5.2032,-4.0017,0;6.0708,-2.4992,0;3.4735,1.0079,0;1.7371,0,0;4.3357,-2.499,0;1.7358,1.0056,0;6.0767,-3.5044,0;2.6038,-.4989,0;2.9696,-2.865,0;6.9426,-5.0044,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9427,-4.0044,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.8993,-3.7484,0;5.1996,-1.4966,0;.8679,2.0135,0;5.2017,-4.5017,0;6.5031,-2.248,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;6.4426,-5.0044,0;7.4426,-5.0045,0;6.9426,-5.5044,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL103199

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	QGRFTSJIDUFKFT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.8845
PSA	47.04
MR	84.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.36892
PM7_Total_Energy_ev	-3170.42044
PM7_Electronic_Energy_ev	-22553.59877
PM7_Dipole_Debye	5.37785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	312.88
PM7_COSMO_Volue_cubic_ang	342.37
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.985675921251893
OPENEYE_Name	~{N}-[(1~{S})-1-(4-methoxyphenyl)ethyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(ncn2)NC(c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)[C@@H](Nc1ncnc2c1cccc2)C
InChI	1/C17H17N3O/c1-12(13-7-9-14(21-2)10-8-13)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H17N3O/c1-12(13-7-9-14(21-2)10-8-13)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/t12-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,8,9,17,11,13,10,12,14,18,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;s10;;;s11s15;d9s12;s9d14;s14s17;s13s16;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;4.3327,-3.4991,0;5.2003,-1.9966,0;.8679,1.5135,0;5.2032,-4.0017,0;6.0708,-2.4992,0;3.4735,1.0079,0;1.7371,0,0;4.3357,-2.499,0;1.7358,1.0056,0;6.0767,-3.5044,0;2.6038,-.4989,0;2.9696,-2.865,0;6.9426,-5.0044,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9427,-4.0044,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.8993,-3.7484,0;5.1996,-1.4966,0;.8679,2.0135,0;5.2017,-4.5017,0;6.5031,-2.248,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;6.4426,-5.0044,0;7.4426,-5.0045,0;6.9426,-5.5044,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL103199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103199.sdf