CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28 (59)

Formula C₁₀H₁₈O

MW 154.25

InChIKey CDOSHBSSFJOMGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 2.19

logP 2.6698

PSA 20.23

MR 50.4358

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.77442

PM7_Total_Energy_ev -1766.54268

PM7_Electronic_Energy_ev -10193.52582

PM7_Dipole_Debye 1.81814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 221.51

PM7_COSMO_Volue_cubic_ang 235.24

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 10.06

PM7_Global_Hardness_ev 5.03

PM7_Global_Softness_ev 0.1988071570576541

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.2575

PM7_Electrophilicity_ev 1.845674055666004

OPENEYE_Name (3~{R})-3,7-dimethylocta-1,6-dien-3-ol

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

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

InChI 1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

InChI_3D 1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1

AuxInfo 1/0/N:1,5,6,7,2,8,3,9,4,10,11/E:(2,3)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s3;s8;s2s7s9;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;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;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;

Duplicates ChEBI28;ChEBI98;ChEBI17580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	CDOSHBSSFJOMGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	2.19
logP	2.6698
PSA	20.23
MR	50.4358
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.77442
PM7_Total_Energy_ev	-1766.54268
PM7_Electronic_Energy_ev	-10193.52582
PM7_Dipole_Debye	1.81814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	221.51
PM7_COSMO_Volue_cubic_ang	235.24
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	10.06
PM7_Global_Hardness_ev	5.03
PM7_Global_Softness_ev	0.1988071570576541
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.2575
PM7_Electrophilicity_ev	1.845674055666004
OPENEYE_Name	(3~{R})-3,7-dimethylocta-1,6-dien-3-ol
SMILES	C=CC(C)(CCC=C(C)C)O
Canonical_SMILES	C=C[C@@](CCC=C(C)C)(O)C
InChI	1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
InChI_3D	1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
AuxInfo	1/0/N:1,5,6,7,2,8,3,9,4,10,11/E:(2,3)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s3;s8;s2s7s9;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;4.0981,-.634,0;4.0981,-1.634,0;4.9641,-2.134,0;3.2321,-2.134,0;.634,1.366,0;3.2321,-.134,0;2.366,.366,0;1.5,.866,0;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;3.4821,-2.567,0;2.9821,-1.701,0;2.799,-2.384,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.9821,-.567,0;3.4821,.299,0;2.116,-.067,0;2.616,.799,0;1.75,2.1651,0;
Duplicates	ChEBI28;ChEBI98;ChEBI17580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI28.sdf