CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188771 (103062)

Formula C₂₀H₁₂N₂

MW 280.33

InChIKey NDIKBMVCXUSVIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 4.76396

PSA 47.58

MR 86.744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.27667

PM7_Total_Energy_ev -2989.11975

PM7_Electronic_Energy_ev -20071.87213

PM7_Dipole_Debye 4.20084

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 326.67

PM7_COSMO_Volue_cubic_ang 352.25

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 3.3499428395640454

OPENEYE_Name 3-[4-(3-cyanophenyl)phenyl]benzonitrile

SMILES C(#N)c1cccc(c1)c2ccc(cc2)c3cccc(c3)C#N

Canonical_SMILES N#Cc1cccc(c1)c1ccc(cc1)c1cccc(c1)C#N

InChI 1/C20H12N2/c21-13-15-3-1-5-19(11-15)17-7-9-18(10-8-17)20-6-2-4-16(12-20)14-22/h1-12H

InChI_3D 1S/C20H12N2/c21-13-15-3-1-5-19(11-15)17-7-9-18(10-8-17)20-6-2-4-16(12-20)14-22/h1-12H

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:34nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;d9;s10;;;s1s5d13;s2s6d14;s9d10;s11d12;d7s13s17;d8s14s18;t1;t2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:1.7328,-.0038,0;-1.7328,8.035,0;-.8675,.4975,0;.8675,7.5337,0;;0,8.0312,0;-.8675,1.5027,0;.8675,6.5285,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.8675,1.5027,0;-.8675,6.5285,0;.8675,.4975,0;-.8675,7.5337,0;0,3.0104,0;0,5.0208,0;0,2.0104,0;0,6.0208,0;2.5981,-.505,0;-2.5981,8.5362,0;-1.3001,.2469,0;1.3001,7.7843,0;0,-.5,0;0,8.5312,0;-1.3012,1.7514,0;1.3012,6.2798,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.3012,1.7514,0;-1.3012,6.2798,0;

Duplicates ChEBI188771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.sdf

Formula	C₂₀H₁₂N₂
MW	280.33
InChIKey	NDIKBMVCXUSVIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	4.76396
PSA	47.58
MR	86.744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.27667
PM7_Total_Energy_ev	-2989.11975
PM7_Electronic_Energy_ev	-20071.87213
PM7_Dipole_Debye	4.20084
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	326.67
PM7_COSMO_Volue_cubic_ang	352.25
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	3.3499428395640454
OPENEYE_Name	3-[4-(3-cyanophenyl)phenyl]benzonitrile
SMILES	C(#N)c1cccc(c1)c2ccc(cc2)c3cccc(c3)C#N
Canonical_SMILES	N#Cc1cccc(c1)c1ccc(cc1)c1cccc(c1)C#N
InChI	1/C20H12N2/c21-13-15-3-1-5-19(11-15)17-7-9-18(10-8-17)20-6-2-4-16(12-20)14-22/h1-12H
InChI_3D	1S/C20H12N2/c21-13-15-3-1-5-19(11-15)17-7-9-18(10-8-17)20-6-2-4-16(12-20)14-22/h1-12H
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:34nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;d9;s10;;;s1s5d13;s2s6d14;s9d10;s11d12;d7s13s17;d8s14s18;t1;t2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:1.7328,-.0038,0;-1.7328,8.035,0;-.8675,.4975,0;.8675,7.5337,0;;0,8.0312,0;-.8675,1.5027,0;.8675,6.5285,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.8675,1.5027,0;-.8675,6.5285,0;.8675,.4975,0;-.8675,7.5337,0;0,3.0104,0;0,5.0208,0;0,2.0104,0;0,6.0208,0;2.5981,-.505,0;-2.5981,8.5362,0;-1.3001,.2469,0;1.3001,7.7843,0;0,-.5,0;0,8.5312,0;-1.3012,1.7514,0;1.3012,6.2798,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.3012,1.7514,0;-1.3012,6.2798,0;
Duplicates	ChEBI188771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188771.sdf