CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29367_t0 (8648)

Formula C₇H₅N

MW 103.12

InChIKey RCIBIGQXGCBBCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.00718

PSA 23.79

MR 32.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.74333

PM7_Total_Energy_ev -1111.90543

PM7_Electronic_Energy_ev -4673.12329

PM7_Dipole_Debye 2.39763

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 147.6

PM7_COSMO_Volue_cubic_ang 138.56

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.6292503721029132

OPENEYE_Name isocyanobenzene

SMILES [C-]#[N+]c1ccccc1

Canonical_SMILES C#[N]c1ccccc1

InChI 1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H

InChI_3D 1S/C7H6N/c1-8-7-5-3-2-4-6-7/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/CRV:1-1,8+1/rA:13nC-CCCCCCN+HHHHH/rB:;d2;s2;s3;d4;d5s6;t1s7;s2;s3;s4;s5;s6;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI29367_t0;ChEBI29367_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.sdf

Formula	C₇H₅N
MW	103.12
InChIKey	RCIBIGQXGCBBCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.00718
PSA	23.79
MR	32.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.74333
PM7_Total_Energy_ev	-1111.90543
PM7_Electronic_Energy_ev	-4673.12329
PM7_Dipole_Debye	2.39763
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	147.6
PM7_COSMO_Volue_cubic_ang	138.56
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.6292503721029132
OPENEYE_Name	isocyanobenzene
SMILES	[C-]#[N+]c1ccccc1
Canonical_SMILES	C#[N]c1ccccc1
InChI	1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChI_3D	1S/C7H6N/c1-8-7-5-3-2-4-6-7/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/CRV:1-1,8+1/rA:13nC-CCCCCCN+HHHHH/rB:;d2;s2;s3;d4;d5s6;t1s7;s2;s3;s4;s5;s6;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI29367_t0;ChEBI29367_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29367_t0.sdf