CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177754_t0 (94015)

Formula C₁₁H₇N

MW 153.18

InChIKey ZZKQDMRCHFQQCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

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 2.96

logP 3.16038

PSA 23.79

MR 50.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.67754

PM7_Total_Energy_ev -1630.02609

PM7_Electronic_Energy_ev -8549.08649

PM7_Dipole_Debye 2.61628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 193.89

PM7_COSMO_Volue_cubic_ang 196.35

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.1144300737069512

OPENEYE_Name 2-isocyanonaphthalene

SMILES [C-]#[N+]c1ccc2ccccc2c1

Canonical_SMILES C#[N]c1ccc2c(c1)cccc2

InChI 1/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H

InChI_3D 1S/C11H8N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/CRV:1-1,12+1/rA:19nC-CCCCCCCCCCN+HHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s8s9;s7d8;t1s11;s2;s3;s4;s5;s6;s7;s8;/rC:5.2053,2.0084,0;;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;

Duplicates ChEBI177754_t0;ChEBI177754_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.sdf

Formula	C₁₁H₇N
MW	153.18
InChIKey	ZZKQDMRCHFQQCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
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	2.96
logP	3.16038
PSA	23.79
MR	50.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.67754
PM7_Total_Energy_ev	-1630.02609
PM7_Electronic_Energy_ev	-8549.08649
PM7_Dipole_Debye	2.61628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	193.89
PM7_COSMO_Volue_cubic_ang	196.35
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.1144300737069512
OPENEYE_Name	2-isocyanonaphthalene
SMILES	[C-]#[N+]c1ccc2ccccc2c1
Canonical_SMILES	C#[N]c1ccc2c(c1)cccc2
InChI	1/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H
InChI_3D	1S/C11H8N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/CRV:1-1,12+1/rA:19nC-CCCCCCCCCCN+HHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s8s9;s7d8;t1s11;s2;s3;s4;s5;s6;s7;s8;/rC:5.2053,2.0084,0;;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;
Duplicates	ChEBI177754_t0;ChEBI177754_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177754_t0.sdf