CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17966_t0 (6744)

Formula C₇H₁₁N

MW 109.17

InChIKey XYZMOVWWVXBHDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

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 2.32

logP 2.00818

PSA 23.79

MR 34.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.88079

PM7_Total_Energy_ev -1193.84892

PM7_Electronic_Energy_ev -6016.8074

PM7_Dipole_Debye 3.03721

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev 2.6

PM7_COSMO_Area_square_ang 157.01

PM7_COSMO_Volue_cubic_ang 158.85

PM7_Electron_Affinity_ev -2.6

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 13.541

PM7_Global_Hardness_ev 6.7705

PM7_Global_Softness_ev 0.14769957905619968

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -1.692625

PM7_Electrophilicity_ev 1.284474577209955

OPENEYE_Name isocyanocyclohexane

SMILES [C-]#[N+]C1CCCCC1

Canonical_SMILES C#[N]C1CCCCC1

InChI 1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2

InChI_3D 1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/CRV:1-1,8+1/rA:19nC-CCCCCCN+HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;t1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates ChEBI17966_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.sdf

Formula	C₇H₁₁N
MW	109.17
InChIKey	XYZMOVWWVXBHDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
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	2.32
logP	2.00818
PSA	23.79
MR	34.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.88079
PM7_Total_Energy_ev	-1193.84892
PM7_Electronic_Energy_ev	-6016.8074
PM7_Dipole_Debye	3.03721
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	2.6
PM7_COSMO_Area_square_ang	157.01
PM7_COSMO_Volue_cubic_ang	158.85
PM7_Electron_Affinity_ev	-2.6
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	13.541
PM7_Global_Hardness_ev	6.7705
PM7_Global_Softness_ev	0.14769957905619968
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-1.692625
PM7_Electrophilicity_ev	1.284474577209955
OPENEYE_Name	isocyanocyclohexane
SMILES	[C-]#[N+]C1CCCCC1
Canonical_SMILES	C#[N]C1CCCCC1
InChI	1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChI_3D	1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(3,4)(5,6)/CRV:1-1,8+1/rA:19nC-CCCCCCN+HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;t1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	ChEBI17966_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17966_t0.sdf