CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI88 (105)

Formula C₁₀H₂₀O

MW 156.27

InChIKey QMVPMAAFGQKVCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

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 2.7513

PSA 20.23

MR 50.8718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.75687

PM7_Total_Energy_ev -1794.14975

PM7_Electronic_Energy_ev -10544.20396

PM7_Dipole_Debye 2.21635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 1.319

PM7_COSMO_Area_square_ang 229.21

PM7_COSMO_Volue_cubic_ang 240.03

PM7_Electron_Affinity_ev -1.319

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -3.9765

PM7_Electronigativity_ev 3.9765

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 1.4930178689453308

OPENEYE_Name (3~{S})-3,7-dimethyloct-6-en-1-ol

SMILES C(=C(C)C)CCC(C)CCO

Canonical_SMILES OCC[C@H](CCC=C(C)C)C

InChI 1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

InChI_3D 1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:3,4,5,6,1,7,8,9,2,10,11/E:(1,2)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;;s8;s5s7s8;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-3,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;-2.75,5.6292,0;

Duplicates ChEBI88;ChEBI10360;ChEBI50462_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	QMVPMAAFGQKVCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
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	2.7513
PSA	20.23
MR	50.8718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.75687
PM7_Total_Energy_ev	-1794.14975
PM7_Electronic_Energy_ev	-10544.20396
PM7_Dipole_Debye	2.21635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	1.319
PM7_COSMO_Area_square_ang	229.21
PM7_COSMO_Volue_cubic_ang	240.03
PM7_Electron_Affinity_ev	-1.319
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-3.9765
PM7_Electronigativity_ev	3.9765
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	1.4930178689453308
OPENEYE_Name	(3~{S})-3,7-dimethyloct-6-en-1-ol
SMILES	C(=C(C)C)CCC(C)CCO
Canonical_SMILES	OCC[C@H](CCC=C(C)C)C
InChI	1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
InChI_3D	1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:3,4,5,6,1,7,8,9,2,10,11/E:(1,2)/rA:31cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s1;s6;;s8;s5s7s8;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2.366,2.0981,0;-.5,.866,0;-1,1.7321,0;-2,3.4641,0;-2.5,4.3301,0;-1.5,2.5981,0;-3,5.1962,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.616,2.5311,0;-2.116,1.6651,0;-2.799,1.8481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,2.8481,0;-2.75,5.6292,0;
Duplicates	ChEBI88;ChEBI10360;ChEBI50462_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI88.sdf