CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15662_s0 (5066)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey NSMIMJYEKVSYMT-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 7

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 1.07

logP 1.6422

PSA 40.46

MR 51.5976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.31869

PM7_Total_Energy_ev -2061.54431

PM7_Electronic_Energy_ev -11771.58319

PM7_Dipole_Debye 3.64021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev 0.941

PM7_COSMO_Area_square_ang 232.21

PM7_COSMO_Volue_cubic_ang 245.18

PM7_Electron_Affinity_ev -0.941

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -4.284

PM7_Electronigativity_ev 4.284

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 1.756235023923445

OPENEYE_Name (2~{E},6~{S})-2,6-dimethylocta-2,7-diene-1,6-diol

SMILES C=CC(C)(CCC=C(C)CO)O

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

InChI 1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3

InChI_3D 1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1

AuxInfo 1/0/N:1,5,6,2,7,3,9,8,4,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s3;s4;s7;s2s6s9;s8;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;.634,1.366,0;3.2321,-.134,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;2.366,-2.634,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;2.366,-3.134,0;1.75,2.1651,0;

Duplicates ChEBI15662_s0;ChEBI177376_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	NSMIMJYEKVSYMT-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	7
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	1.07
logP	1.6422
PSA	40.46
MR	51.5976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.31869
PM7_Total_Energy_ev	-2061.54431
PM7_Electronic_Energy_ev	-11771.58319
PM7_Dipole_Debye	3.64021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	0.941
PM7_COSMO_Area_square_ang	232.21
PM7_COSMO_Volue_cubic_ang	245.18
PM7_Electron_Affinity_ev	-0.941
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-4.284
PM7_Electronigativity_ev	4.284
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	1.756235023923445
OPENEYE_Name	(2~{E},6~{S})-2,6-dimethylocta-2,7-diene-1,6-diol
SMILES	C=CC(C)(CCC=C(C)CO)O
Canonical_SMILES	OC/C(=C/CC[C@@](C=C)(O)C)/C
InChI	1/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3
InChI_3D	1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1
AuxInfo	1/0/N:1,5,6,2,7,3,9,8,4,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s3;s4;s7;s2s6s9;s8;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;.634,1.366,0;3.2321,-.134,0;3.2321,-2.134,0;2.366,.366,0;1.5,.866,0;2.366,-2.634,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.5311,-.384,0;5.2141,-1.701,0;4.7141,-2.567,0;5.3971,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;3.4821,-2.567,0;2.9821,-1.701,0;2.116,-.067,0;2.616,.799,0;2.366,-3.134,0;1.75,2.1651,0;
Duplicates	ChEBI15662_s0;ChEBI177376_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15662_s0.sdf