CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180224_s0 (96119)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey QEOHJVNDENHRCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.6406

PSA 40.46

MR 51.6356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.20535

PM7_Total_Energy_ev -2061.74726

PM7_Electronic_Energy_ev -11983.44922

PM7_Dipole_Debye 0.36148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 227.69

PM7_COSMO_Volue_cubic_ang 248.64

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 10.731

PM7_Global_Hardness_ev 5.3655

PM7_Global_Softness_ev 0.18637592023110613

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.341375

PM7_Electrophilicity_ev 1.8102745550274904

OPENEYE_Name (3~{E},6~{R})-2,6-dimethylocta-3,7-diene-2,6-diol

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

Canonical_SMILES C=C[C@@](C/C=C/C(O)(C)C)(O)C

InChI 1/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3

InChI_3D 1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+/t10-/m0/s1

AuxInfo 1/0/N:1,6,7,5,2,3,4,8,10,9,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;s3;s2s5s8;s4s6s7;s9;s10;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;/rC:;1,0,0;3.2321,-.134,0;3.2321,-1.134,0;.634,1.366,0;4.5981,-.7679,0;3.5981,-2.5,0;2.366,.366,0;1.5,.866,0;4.0981,-1.634,0;2,1.7321,0;4.9641,-2.134,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.6651,.116,0;2.799,-1.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;4.1651,-.5179,0;5.0311,-1.0179,0;4.8481,-.3349,0;4.0311,-2.75,0;3.1651,-2.25,0;3.3481,-2.933,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;5.3971,-1.884,0;

Duplicates ChEBI180224_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	QEOHJVNDENHRCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.6406
PSA	40.46
MR	51.6356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.20535
PM7_Total_Energy_ev	-2061.74726
PM7_Electronic_Energy_ev	-11983.44922
PM7_Dipole_Debye	0.36148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	227.69
PM7_COSMO_Volue_cubic_ang	248.64
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	10.731
PM7_Global_Hardness_ev	5.3655
PM7_Global_Softness_ev	0.18637592023110613
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.341375
PM7_Electrophilicity_ev	1.8102745550274904
OPENEYE_Name	(3~{E},6~{R})-2,6-dimethylocta-3,7-diene-2,6-diol
SMILES	C=CC(C)(CC=CC(C)(C)O)O
Canonical_SMILES	C=C[C@@](C/C=C/C(O)(C)C)(O)C
InChI	1/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3
InChI_3D	1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+/t10-/m0/s1
AuxInfo	1/0/N:1,6,7,5,2,3,4,8,10,9,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;s3;s2s5s8;s4s6s7;s9;s10;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;/rC:;1,0,0;3.2321,-.134,0;3.2321,-1.134,0;.634,1.366,0;4.5981,-.7679,0;3.5981,-2.5,0;2.366,.366,0;1.5,.866,0;4.0981,-1.634,0;2,1.7321,0;4.9641,-2.134,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.6651,.116,0;2.799,-1.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;4.1651,-.5179,0;5.0311,-1.0179,0;4.8481,-.3349,0;4.0311,-2.75,0;3.1651,-2.25,0;3.3481,-2.933,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;5.3971,-1.884,0;
Duplicates	ChEBI180224_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180224_s0.sdf