CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103288 (3390)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey UYVUHNLOAZHOPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.92278

PSA 59.04

MR 77.2644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.51366

PM7_Total_Energy_ev -2820.23465

PM7_Electronic_Energy_ev -18872.88419

PM7_Dipole_Debye 5.86196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 286.89

PM7_COSMO_Volue_cubic_ang 313.77

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.620248542853358

OPENEYE_Name (~{E})-3-(3-amino-4-methoxy-phenyl)-2-phenyl-prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(c(c1)N)OC)c2ccccc2

Canonical_SMILES N#C/C(=C/c1ccc(c(c1)N)OC)/c1ccccc1

InChI 1/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3

InChI_3D 1S/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3/b14-9-

AuxInfo 1/0/N:16,2,3,4,5,6,7,8,14,9,1,11,10,15,12,13,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s7d9;s9;s8d12;s11;s1s10w14;;t1;s12;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s18;s18;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;0,3.0104,0;-1.7321,8.0208,0;1.7321,4.0104,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;-1.299,3.2604,0;-1.9821,7.5878,0;-1.4821,8.4538,0;-2.1651,8.2708,0;.8704,7.0105,0;1.3012,6.2593,0;

Duplicates CHEMBL103288

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	UYVUHNLOAZHOPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.92278
PSA	59.04
MR	77.2644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.51366
PM7_Total_Energy_ev	-2820.23465
PM7_Electronic_Energy_ev	-18872.88419
PM7_Dipole_Debye	5.86196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	286.89
PM7_COSMO_Volue_cubic_ang	313.77
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.620248542853358
OPENEYE_Name	(~{E})-3-(3-amino-4-methoxy-phenyl)-2-phenyl-prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(c(c1)N)OC)c2ccccc2
Canonical_SMILES	N#C/C(=C/c1ccc(c(c1)N)OC)/c1ccccc1
InChI	1/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3
InChI_3D	1S/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3/b14-9-
AuxInfo	1/0/N:16,2,3,4,5,6,7,8,14,9,1,11,10,15,12,13,17,18,19/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;;d5s6;s7d9;s9;s8d12;s11;s1s10w14;;t1;s12;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s18;s18;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;0,2.0104,0;-.866,4.5104,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;0,3.0104,0;-1.7321,8.0208,0;1.7321,4.0104,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;-1.299,3.2604,0;-1.9821,7.5878,0;-1.4821,8.4538,0;-2.1651,8.2708,0;.8704,7.0105,0;1.3012,6.2593,0;
Duplicates	CHEMBL103288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103288.sdf