CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9457 (4314)

Formula C₁₀H₁₆

MW 136.24

InChIKey MOYAFQVGZZPNRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

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 2.34

logP 3.453

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.82604

PM7_Total_Energy_ev -1444.52812

PM7_Electronic_Energy_ev -8389.48025

PM7_Dipole_Debye 0.42636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev 1.388

PM7_COSMO_Area_square_ang 195.65

PM7_COSMO_Volue_cubic_ang 201.27

PM7_Electron_Affinity_ev -1.388

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 10.217

PM7_Global_Hardness_ev 5.1085

PM7_Global_Softness_ev 0.1957521777429774

PM7_Chemical_Potential_ev -3.7205

PM7_Electronigativity_ev 3.7205

PM7_Back_Donation_Energy_ev -1.277125

PM7_Electrophilicity_ev 1.3548125917588334

OPENEYE_Name 4-isopropylidene-1-methyl-cyclohexene

SMILES C1=C(CCC(=C(C)C)C1)C

Canonical_SMILES CC1=CCC(=C(C)C)CC1

InChI 1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3

InChI_3D 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3

AuxInfo 1/0/N:9,10,8,1,6,5,7,4,2,3/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2;s3s6;s2;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-2.2475,0;1.7335,3.0129,0;.0015,3.0129,0;-.4326,-.2506,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;1.4835,3.4459,0;2.1665,3.2629,0;1.9835,2.5799,0;.2515,3.4459,0;-.2485,2.5799,0;-.4315,3.2629,0;

Duplicates ChEBI9457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	MOYAFQVGZZPNRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
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	2.34
logP	3.453
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.82604
PM7_Total_Energy_ev	-1444.52812
PM7_Electronic_Energy_ev	-8389.48025
PM7_Dipole_Debye	0.42636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	1.388
PM7_COSMO_Area_square_ang	195.65
PM7_COSMO_Volue_cubic_ang	201.27
PM7_Electron_Affinity_ev	-1.388
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	10.217
PM7_Global_Hardness_ev	5.1085
PM7_Global_Softness_ev	0.1957521777429774
PM7_Chemical_Potential_ev	-3.7205
PM7_Electronigativity_ev	3.7205
PM7_Back_Donation_Energy_ev	-1.277125
PM7_Electrophilicity_ev	1.3548125917588334
OPENEYE_Name	4-isopropylidene-1-methyl-cyclohexene
SMILES	C1=C(CCC(=C(C)C)C1)C
Canonical_SMILES	CC1=CCC(=C(C)C)CC1
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
AuxInfo	1/0/N:9,10,8,1,6,5,7,4,2,3/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2;s3s6;s2;s4;s4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-2.2475,0;1.7335,3.0129,0;.0015,3.0129,0;-.4326,-.2506,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;1.4835,3.4459,0;2.1665,3.2629,0;1.9835,2.5799,0;.2515,3.4459,0;-.2485,2.5799,0;-.4315,3.2629,0;
Duplicates	ChEBI9457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9457.sdf