CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI129 (33)

Formula C₁₀H₁₆

MW 136.24

InChIKey LFJQCDVYDGGFCH-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 1

Unbranched_Chain 1

Chiral_Centers 1

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 3.66

logP 3.1648

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.61871

PM7_Total_Energy_ev -1444.11602

PM7_Electronic_Energy_ev -8483.20785

PM7_Dipole_Debye 1.28533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 193.94

PM7_COSMO_Volue_cubic_ang 203.54

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 1.9945208088470991

OPENEYE_Name (3~{R})-3-isopropyl-6-methylene-cyclohexene

SMILES C1=CC(CCC1=C)C(C)C

Canonical_SMILES CC([C@H]1CCC(=C)C=C1)C

InChI 1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3

InChI_3D 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:8,9,4,1,5,2,6,10,3,7/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s2s6;;;s7s8s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,-.4975,0;-1.735,0,0;;.8653,-.5013,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.6334,1.6824,0;-4.4423,.5223,0;-3.4578,.6979,0;-.8675,-.9975,0;-2.1676,-.2506,0;1.2987,-.2519,0;.8646,-1.0013,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;-4.1256,1.5946,0;-3.1412,1.7702,0;-3.7212,2.1746,0;-4.3545,.0301,0;-4.5301,1.0146,0;-4.9345,.4345,0;-3.37,.2057,0;

Duplicates ChEBI129;ChEBI53;ChEBI48741_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	LFJQCDVYDGGFCH-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	1
Unbranched_Chain	1
Chiral_Centers	1
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	3.66
logP	3.1648
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.61871
PM7_Total_Energy_ev	-1444.11602
PM7_Electronic_Energy_ev	-8483.20785
PM7_Dipole_Debye	1.28533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	193.94
PM7_COSMO_Volue_cubic_ang	203.54
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	1.9945208088470991
OPENEYE_Name	(3~{R})-3-isopropyl-6-methylene-cyclohexene
SMILES	C1=CC(CCC1=C)C(C)C
Canonical_SMILES	CC([C@H]1CCC(=C)C=C1)C
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:8,9,4,1,5,2,6,10,3,7/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s2s6;;;s7s8s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,-.4975,0;-1.735,0,0;;.8653,-.5013,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-3.6334,1.6824,0;-4.4423,.5223,0;-3.4578,.6979,0;-.8675,-.9975,0;-2.1676,-.2506,0;1.2987,-.2519,0;.8646,-1.0013,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-1.9079,1.4744,0;-4.1256,1.5946,0;-3.1412,1.7702,0;-3.7212,2.1746,0;-4.3545,.0301,0;-4.5301,1.0146,0;-4.9345,.4345,0;-3.37,.2057,0;
Duplicates	ChEBI129;ChEBI53;ChEBI48741_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI129.sdf