CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36404 (11815)

Formula C₆H₁₀

MW 82.14

InChIKey HGCIXCUEYOPUTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.1166

PSA 0

MR 28.368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.37293

PM7_Total_Energy_ev -871.9669

PM7_Electronic_Energy_ev -3953.77377

PM7_Dipole_Debye 0.36724

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev 1.314

PM7_COSMO_Area_square_ang 128.8

PM7_COSMO_Volue_cubic_ang 120.74

PM7_Electron_Affinity_ev -1.314

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 10.809

PM7_Global_Hardness_ev 5.4045

PM7_Global_Softness_ev 0.1850309926912758

PM7_Chemical_Potential_ev -4.0905

PM7_Electronigativity_ev 4.0905

PM7_Back_Donation_Energy_ev -1.351125

PM7_Electrophilicity_ev 1.547986885928393

OPENEYE_Name cyclohexene

SMILES C1=CCCCC1

Canonical_SMILES C1CCC=CC1

InChI 1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2

InChI_3D 1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCCCHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;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;.3221,2.3928,0;

Duplicates ChEBI36404

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.sdf

Formula	C₆H₁₀
MW	82.14
InChIKey	HGCIXCUEYOPUTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.1166
PSA	0
MR	28.368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.37293
PM7_Total_Energy_ev	-871.9669
PM7_Electronic_Energy_ev	-3953.77377
PM7_Dipole_Debye	0.36724
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	1.314
PM7_COSMO_Area_square_ang	128.8
PM7_COSMO_Volue_cubic_ang	120.74
PM7_Electron_Affinity_ev	-1.314
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	10.809
PM7_Global_Hardness_ev	5.4045
PM7_Global_Softness_ev	0.1850309926912758
PM7_Chemical_Potential_ev	-4.0905
PM7_Electronigativity_ev	4.0905
PM7_Back_Donation_Energy_ev	-1.351125
PM7_Electrophilicity_ev	1.547986885928393
OPENEYE_Name	cyclohexene
SMILES	C1=CCCCC1
Canonical_SMILES	C1CCC=CC1
InChI	1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
InChI_3D	1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:16nCCCCCCHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;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;.3221,2.3928,0;
Duplicates	ChEBI36404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36404.sdf