CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI227 (49)

Formula C₁₀H₁₆O

MW 152.24

InChIKey BAVONGHXFVOKBV-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 -42.47455

PM7_Total_Energy_ev -1739.4811

PM7_Electronic_Energy_ev -10096.61451

PM7_Dipole_Debye 1.14145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 203.39

PM7_COSMO_Volue_cubic_ang 214.47

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 1.6994899634158083

OPENEYE_Name (1~{R},5~{R})-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol

SMILES C1=C(C(CC(C1)C(=C)C)O)C

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

InChI 1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3

InChI_3D 1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1

AuxInfo 1/0/N:3,10,9,1,5,6,4,2,8,7,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2s6;s4s5s6;s2;s4;s7;s1;s3;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;2.5912,.7997,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;2.9122,.4164,0;

Duplicates ChEBI227;ChEBI232;ChEBI15388;ChEBI15389;ChEBI23046_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.sdf

Formula	C₁₀H₁₆O
MW	152.24
InChIKey	BAVONGHXFVOKBV-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	-42.47455
PM7_Total_Energy_ev	-1739.4811
PM7_Electronic_Energy_ev	-10096.61451
PM7_Dipole_Debye	1.14145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	203.39
PM7_COSMO_Volue_cubic_ang	214.47
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	1.6994899634158083
OPENEYE_Name	(1~{R},5~{R})-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol
SMILES	C1=C(C(CC(C1)C(=C)C)O)C
Canonical_SMILES	CC(=C)[C@@H]1CC=C([C@@H](C1)O)C
InChI	1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3
InChI_3D	1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1
AuxInfo	1/0/N:3,10,9,1,5,6,4,2,8,7,11/rA:27cCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2s6;s4s5s6;s2;s4;s7;s1;s3;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:-.8675,.4975,0;;-2.112,3.1732,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;2.5912,.7997,0;-1.3001,.2469,0;-2.4341,3.5556,0;-2.2821,2.703,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;2.9122,.4164,0;
Duplicates	ChEBI227;ChEBI232;ChEBI15388;ChEBI15389;ChEBI23046_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI227.sdf