CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15406 (4933)

Formula C₁₀H₁₆O

MW 152.24

InChIKey OLAKPNFIICOONC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.2797

PSA 20.23

MR 48.2838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.15373

PM7_Total_Energy_ev -1739.46653

PM7_Electronic_Energy_ev -10138.18255

PM7_Dipole_Debye 1.97683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 0.974

PM7_COSMO_Area_square_ang 203.72

PM7_COSMO_Volue_cubic_ang 215.64

PM7_Electron_Affinity_ev -0.974

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 1.7408673080586778

OPENEYE_Name (1~{S},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-ol

SMILES C1=C(CCC(C1O)C(=C)C)C

Canonical_SMILES CC1=C[C@@H]([C@H](CC1)C(=C)C)O

InChI 1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1

AuxInfo 1/0/N:3,10,9,5,6,1,4,2,8,7,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s5;s1;s4s6s7;s2;s4;s7;s1;s3;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;-.6443,2.7752,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3041,3.7155,0;-2.5903,1.1954,0;-1.3001,.2469,0;-1.9509,2.982,0;-1.7988,2.1294,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-2.7604,.7252,0;

Duplicates ChEBI15406;ChEBI169979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	OLAKPNFIICOONC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.2797
PSA	20.23
MR	48.2838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.15373
PM7_Total_Energy_ev	-1739.46653
PM7_Electronic_Energy_ev	-10138.18255
PM7_Dipole_Debye	1.97683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	0.974
PM7_COSMO_Area_square_ang	203.72
PM7_COSMO_Volue_cubic_ang	215.64
PM7_Electron_Affinity_ev	-0.974
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	1.7408673080586778
OPENEYE_Name	(1~{S},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-ol
SMILES	C1=C(CCC(C1O)C(=C)C)C
Canonical_SMILES	CC1=C[C@@H]([C@H](CC1)C(=C)C)O
InChI	1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1
AuxInfo	1/0/N:3,10,9,5,6,1,4,2,8,7,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s5;s1;s4s6s7;s2;s4;s7;s1;s3;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;-.6443,2.7752,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3041,3.7155,0;-2.5903,1.1954,0;-1.3001,.2469,0;-1.9509,2.982,0;-1.7988,2.1294,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-2.7604,.7252,0;
Duplicates	ChEBI15406;ChEBI169979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15406.sdf