CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191890 (105612)

Formula C₁₀H₁₈O

MW 154.25

InChIKey NUBWFSDCZULDCI-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 7

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 2.89

logP 2.6714

PSA 20.23

MR 50.3978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.08957

PM7_Total_Energy_ev -1766.33875

PM7_Electronic_Energy_ev -9346.97672

PM7_Dipole_Debye 1.42732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 236.63

PM7_COSMO_Volue_cubic_ang 228.82

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.0549924754634676

OPENEYE_Name (2~{E},4~{E})-deca-2,4-dien-1-ol

SMILES C(=CCCCCC)C=CCO

Canonical_SMILES CCCCC/C=C/C=C/CO

InChI 1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3

InChI_3D 1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3/b7-6+,9-8+

AuxInfo 1/0/N:5,8,10,9,6,3,1,2,4,7,11/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8s9;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,5.1962,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;-.75,-3.8971,0;

Duplicates ChEBI191890

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	NUBWFSDCZULDCI-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	7
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	2.89
logP	2.6714
PSA	20.23
MR	50.3978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.08957
PM7_Total_Energy_ev	-1766.33875
PM7_Electronic_Energy_ev	-9346.97672
PM7_Dipole_Debye	1.42732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	236.63
PM7_COSMO_Volue_cubic_ang	228.82
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.0549924754634676
OPENEYE_Name	(2~{E},4~{E})-deca-2,4-dien-1-ol
SMILES	C(=CCCCCC)C=CCO
Canonical_SMILES	CCCCC/C=C/C=C/CO
InChI	1/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3
InChI_3D	1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3/b7-6+,9-8+
AuxInfo	1/0/N:5,8,10,9,6,3,1,2,4,7,11/rA:29nCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8s9;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2,5.1962,0;0,1.7321,0;-.5,-2.5981,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;-.75,-3.8971,0;
Duplicates	ChEBI191890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191890.sdf