CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101251 (1329)

Formula C₁₇H₁₄N₂O

MW 262.31

InChIKey NBEQAUNGBWXINA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.8192

PSA 35.01

MR 79.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.7198

PM7_Total_Energy_ev -2943.29558

PM7_Electronic_Energy_ev -20277.76282

PM7_Dipole_Debye 1.76668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 291.65

PM7_COSMO_Volue_cubic_ang 319.1

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 3.0671627497401546

OPENEYE_Name 4-(2-methoxyphenyl)-2-(2-pyridyl)pyridine

SMILES c1ccc(c(c1)c2ccnc(c2)c3ccccn3)OC

Canonical_SMILES COc1ccccc1c1ccnc(c1)c1ccccn1

InChI 1/C17H14N2O/c1-20-17-8-3-2-6-14(17)13-9-11-19-16(12-13)15-7-4-5-10-18-15/h2-12H,1H3

InChI_3D 1S/C17H14N2O/c1-20-17-8-3-2-6-14(17)13-9-11-19-16(12-13)15-7-4-5-10-18-15/h2-12H,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,8,10,11,9,13,12,15,16,14,18,19,20/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;d5;s8d9s12;d6s12;d7;s9s15;;d10s15;s11d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:5.1873,-.0256,0;6.0592,.4642,0;;-.8675,.4975,0;4.3243,.4796,0;6.0681,1.4694,0;.8675,.4975,0;3.4789,2.9898,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3332,1.4847,0;3.4701,1.9898,0;5.2051,1.9847,0;.8675,1.5027,0;1.735,2.0001,0;6.0844,3.477,0;0,2.0104,0;1.735,3.0053,0;5.214,2.9847,0;5.1829,-.5256,0;6.4896,.2098,0;0,-.5,0;-1.3001,.2469,0;3.8894,.2328,0;6.504,1.7142,0;1.3001,.2469,0;3.9137,3.2366,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;6.3305,3.0418,0;5.8382,3.9122,0;6.5196,3.7232,0;

Duplicates CHEMBL101251

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.sdf

Formula	C₁₇H₁₄N₂O
MW	262.31
InChIKey	NBEQAUNGBWXINA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.8192
PSA	35.01
MR	79.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.7198
PM7_Total_Energy_ev	-2943.29558
PM7_Electronic_Energy_ev	-20277.76282
PM7_Dipole_Debye	1.76668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	291.65
PM7_COSMO_Volue_cubic_ang	319.1
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	3.0671627497401546
OPENEYE_Name	4-(2-methoxyphenyl)-2-(2-pyridyl)pyridine
SMILES	c1ccc(c(c1)c2ccnc(c2)c3ccccn3)OC
Canonical_SMILES	COc1ccccc1c1ccnc(c1)c1ccccn1
InChI	1/C17H14N2O/c1-20-17-8-3-2-6-14(17)13-9-11-19-16(12-13)15-7-4-5-10-18-15/h2-12H,1H3
InChI_3D	1S/C17H14N2O/c1-20-17-8-3-2-6-14(17)13-9-11-19-16(12-13)15-7-4-5-10-18-15/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,8,10,11,9,13,12,15,16,14,18,19,20/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;d5;s8d9s12;d6s12;d7;s9s15;;d10s15;s11d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:5.1873,-.0256,0;6.0592,.4642,0;;-.8675,.4975,0;4.3243,.4796,0;6.0681,1.4694,0;.8675,.4975,0;3.4789,2.9898,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3332,1.4847,0;3.4701,1.9898,0;5.2051,1.9847,0;.8675,1.5027,0;1.735,2.0001,0;6.0844,3.477,0;0,2.0104,0;1.735,3.0053,0;5.214,2.9847,0;5.1829,-.5256,0;6.4896,.2098,0;0,-.5,0;-1.3001,.2469,0;3.8894,.2328,0;6.504,1.7142,0;1.3001,.2469,0;3.9137,3.2366,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;6.3305,3.0418,0;5.8382,3.9122,0;6.5196,3.7232,0;
Duplicates	CHEMBL101251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101251.sdf