CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105718 (5932)

Formula C₁₇H₁₇N₃O

MW 279.34

InChIKey YNFNMBILPOZYDW-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 40.32657

PM7_Total_Energy_ev -3170.44029

PM7_Electronic_Energy_ev -23107.91978

PM7_Dipole_Debye 2.80529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 308.14

PM7_COSMO_Volue_cubic_ang 342.05

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.0612112314709234

OPENEYE_Name ~{N}-[(1~{S})-1-(3-methoxyphenyl)ethyl]quinazolin-4-amine

SMILES c1ccc2c(c1)c(ncn2)NC(c3cccc(c3)OC)C

Canonical_SMILES COc1cccc(c1)[C@@H](Nc1ncnc2c1cccc2)C

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

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

AuxInfo 1/1/N:15,16,1,2,3,5,7,4,6,8,9,17,11,13,10,12,14,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;s5d8;d6s10;d7s8;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;6.7202,-2.8717,0;.8679,-.4977,0;5.852,-2.3754,0;.8679,1.5135,0;6.7216,-3.8769,0;4.9866,-3.8793,0;3.4735,1.0079,0;1.7371,0,0;4.9852,-2.8741,0;1.7358,1.0056,0;5.8548,-4.3858,0;2.6038,-.4989,0;2.9696,-2.865,0;6.7229,-5.8846,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.8561,-5.3858,0;-.4326,-.2506,0;-.4337,1.2543,0;7.1525,-2.6205,0;.8677,-.9977,0;5.8513,-1.8754,0;.8679,2.0135,0;7.1557,-4.125,0;4.5532,-4.1286,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;6.9723,-5.4512,0;6.4735,-6.318,0;7.1562,-6.134,0;3.7197,-1.566,0;2.1707,-1.7489,0;

Duplicates CHEMBL105718

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.sdf

Formula	C₁₇H₁₇N₃O
MW	279.34
InChIKey	YNFNMBILPOZYDW-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	40.32657
PM7_Total_Energy_ev	-3170.44029
PM7_Electronic_Energy_ev	-23107.91978
PM7_Dipole_Debye	2.80529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	308.14
PM7_COSMO_Volue_cubic_ang	342.05
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.0612112314709234
OPENEYE_Name	~{N}-[(1~{S})-1-(3-methoxyphenyl)ethyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(ncn2)NC(c3cccc(c3)OC)C
Canonical_SMILES	COc1cccc(c1)[C@@H](Nc1ncnc2c1cccc2)C
InChI	1/C17H17N3O/c1-12(13-6-5-7-14(10-13)21-2)20-17-15-8-3-4-9-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/f/h20H
InChI_3D	1S/C17H17N3O/c1-12(13-6-5-7-14(10-13)21-2)20-17-15-8-3-4-9-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)/t12-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,5,7,4,6,8,9,17,11,13,10,12,14,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;s5d8;d6s10;d7s8;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;6.7202,-2.8717,0;.8679,-.4977,0;5.852,-2.3754,0;.8679,1.5135,0;6.7216,-3.8769,0;4.9866,-3.8793,0;3.4735,1.0079,0;1.7371,0,0;4.9852,-2.8741,0;1.7358,1.0056,0;5.8548,-4.3858,0;2.6038,-.4989,0;2.9696,-2.865,0;6.7229,-5.8846,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.8561,-5.3858,0;-.4326,-.2506,0;-.4337,1.2543,0;7.1525,-2.6205,0;.8677,-.9977,0;5.8513,-1.8754,0;.8679,2.0135,0;7.1557,-4.125,0;4.5532,-4.1286,0;3.9064,1.258,0;3.4026,-3.115,0;2.7196,-3.2979,0;2.5367,-2.6149,0;6.9723,-5.4512,0;6.4735,-6.318,0;7.1562,-6.134,0;3.7197,-1.566,0;2.1707,-1.7489,0;
Duplicates	CHEMBL105718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105718.sdf