CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192192 (105841)

Formula C₁₀H₂₀O

MW 156.27

InChIKey VUNFOJWKJSYIDH-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 8

Unbranched_Chain 11

Chiral_Centers 0

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 2.73

logP 2.8954

PSA 20.23

MR 50.8718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.53127

PM7_Total_Energy_ev -1793.99583

PM7_Electronic_Energy_ev -10030.49226

PM7_Dipole_Debye 2.08986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 239.73

PM7_COSMO_Volue_cubic_ang 238.75

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 10.818

PM7_Global_Hardness_ev 5.409

PM7_Global_Softness_ev 0.18487705675725644

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.35225

PM7_Electrophilicity_ev 1.74595267147347

OPENEYE_Name (~{Z})-dec-4-en-1-ol

SMILES C(=CCCCO)CCCCC

Canonical_SMILES CCCCC/C=CCCCO

InChI 1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3

InChI_3D 1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-

AuxInfo 1/0/N:3,6,9,7,4,1,2,5,8,10,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2,-4.3301,0;

Duplicates ChEBI192192

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.sdf

Formula	C₁₀H₂₀O
MW	156.27
InChIKey	VUNFOJWKJSYIDH-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	8
Unbranched_Chain	11
Chiral_Centers	0
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	2.73
logP	2.8954
PSA	20.23
MR	50.8718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.53127
PM7_Total_Energy_ev	-1793.99583
PM7_Electronic_Energy_ev	-10030.49226
PM7_Dipole_Debye	2.08986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	239.73
PM7_COSMO_Volue_cubic_ang	238.75
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	10.818
PM7_Global_Hardness_ev	5.409
PM7_Global_Softness_ev	0.18487705675725644
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.35225
PM7_Electrophilicity_ev	1.74595267147347
OPENEYE_Name	(~{Z})-dec-4-en-1-ol
SMILES	C(=CCCCO)CCCCC
Canonical_SMILES	CCCCC/C=CCCCO
InChI	1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3
InChI_3D	1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-
AuxInfo	1/0/N:3,6,9,7,4,1,2,5,8,10,11/rA:31nCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2,-4.3301,0;
Duplicates	ChEBI192192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192192.sdf