CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34226 (10779)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey GGSJIARERFIGST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.76798

PSA 42.25

MR 79.352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.46575

PM7_Total_Energy_ev -3065.38411

PM7_Electronic_Energy_ev -19860.59455

PM7_Dipole_Debye 3.83314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 311.7

PM7_COSMO_Volue_cubic_ang 332.75

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.750871571667064

OPENEYE_Name (~{Z})-2,3-bis(4-methoxyphenyl)prop-2-enenitrile

SMILES C(#N)C(=Cc1ccc(cc1)OC)c2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)/C=C(/c1ccc(cc1)OC)C#N

InChI 1/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3

InChI_3D 1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11+

AuxInfo 1/0/N:16,17,2,3,4,5,6,7,8,9,14,1,10,11,15,12,13,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s10;s1s11w14;;;t1;s12s16;s13s17;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;s17;s17;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.0015,-2.9975,0;1.7335,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0027,0;1.7335,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;0,-6.0104,0;2.5981,-.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-2.7469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-4.2514,0;2.1673,-4.2514,0;-.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.25,-5.5774,0;.25,-6.4434,0;-.433,-6.2604,0;

Duplicates ChEBI34226

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	GGSJIARERFIGST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.76798
PSA	42.25
MR	79.352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.46575
PM7_Total_Energy_ev	-3065.38411
PM7_Electronic_Energy_ev	-19860.59455
PM7_Dipole_Debye	3.83314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	311.7
PM7_COSMO_Volue_cubic_ang	332.75
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.750871571667064
OPENEYE_Name	(~{Z})-2,3-bis(4-methoxyphenyl)prop-2-enenitrile
SMILES	C(#N)C(=Cc1ccc(cc1)OC)c2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C(/c1ccc(cc1)OC)C#N
InChI	1/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3
InChI_3D	1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11+
AuxInfo	1/0/N:16,17,2,3,4,5,6,7,8,9,14,1,10,11,15,12,13,18,19,20/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s10;s1s11w14;;;t1;s12s16;s13s17;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;s17;s17;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.0015,-2.9975,0;1.7335,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0027,0;1.7335,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;-.866,3.5104,0;0,-6.0104,0;2.5981,-.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-2.7469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-4.2514,0;2.1673,-4.2514,0;-.433,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.25,-5.5774,0;.25,-6.4434,0;-.433,-6.2604,0;
Duplicates	ChEBI34226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34226.sdf