CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34217 (10770)

Formula C₂₁H₁₅N

MW 281.36

InChIKey OPACMJHTQWVSKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.16928

PSA 23.79

MR 90.855

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.78121

PM7_Total_Energy_ev -2966.22644

PM7_Electronic_Energy_ev -22356.13695

PM7_Dipole_Debye 4.19566

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 309.61

PM7_COSMO_Volue_cubic_ang 369.76

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.7903021729776247

OPENEYE_Name 2,3,3-triphenylprop-2-enenitrile

SMILES C(#N)C(=C(c1ccccc1)c2ccccc2)c3ccccc3

Canonical_SMILES N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI 1/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H

InChI_3D 1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,17,18,19,20,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;s1s17;s18s19d20;t1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:.866,3.5104,0;;-4.1226,1.6302,0;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,2.6302,0;-3.258,1.1277,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,3.1328,0;-2.3875,1.6303,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-2.3816,2.6354,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;1.7321,4.0104,0;0,-.5,0;-4.5556,1.3802,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,2.8796,0;-3.2588,.6277,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,3.6328,0;-1.9552,1.379,0;.4352,4.7694,0;-2.1673,4.7694,0;

Duplicates ChEBI34217

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.sdf

Formula	C₂₁H₁₅N
MW	281.36
InChIKey	OPACMJHTQWVSKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.16928
PSA	23.79
MR	90.855
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.78121
PM7_Total_Energy_ev	-2966.22644
PM7_Electronic_Energy_ev	-22356.13695
PM7_Dipole_Debye	4.19566
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	309.61
PM7_COSMO_Volue_cubic_ang	369.76
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.7903021729776247
OPENEYE_Name	2,3,3-triphenylprop-2-enenitrile
SMILES	C(#N)C(=C(c1ccccc1)c2ccccc2)c3ccccc3
Canonical_SMILES	N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
InChI_3D	1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,17,18,19,20,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;s1s17;s18s19d20;t1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:.866,3.5104,0;;-4.1226,1.6302,0;-.866,6.5208,0;-.8675,.4975,0;.8675,.4975,0;-4.1255,2.6302,0;-3.258,1.1277,0;.0015,6.0233,0;-1.7335,6.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-3.255,3.1328,0;-2.3875,1.6303,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-2.3816,2.6354,0;-.866,4.5104,0;0,3.0104,0;-.866,3.5104,0;1.7321,4.0104,0;0,-.5,0;-4.5556,1.3802,0;-.866,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5589,2.8796,0;-3.2588,.6277,0;.4341,6.2739,0;-2.1662,6.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2565,3.6328,0;-1.9552,1.379,0;.4352,4.7694,0;-2.1673,4.7694,0;
Duplicates	ChEBI34217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34217.sdf