CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28627 (8314)

Formula C₁₂H₂₀O

MW 180.29

InChIKey OFAUAWIRDOCHFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 13

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 2.41

logP 3.2276

PSA 20.23

MR 59.5378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.28605

PM7_Total_Energy_ev -2038.2824

PM7_Electronic_Energy_ev -12293.55408

PM7_Dipole_Debye 1.9531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 253.87

PM7_COSMO_Volue_cubic_ang 271.22

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 1.666978954142435

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-dodeca-3,6,9-trien-1-ol

SMILES C(=CCC=CCCO)CC=CCC

Canonical_SMILES OCC/C=CC/C=CC/C=CCC

InChI 1/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3

InChI_3D 1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-

AuxInfo 1/0/N:7,10,5,3,8,1,2,9,4,6,11,12,13/rA:33nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1s3;s2s4;s5s7;s6;s11;s12;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;2,-6.0622,0;

Duplicates ChEBI28627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.sdf

Formula	C₁₂H₂₀O
MW	180.29
InChIKey	OFAUAWIRDOCHFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	13
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	2.41
logP	3.2276
PSA	20.23
MR	59.5378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.28605
PM7_Total_Energy_ev	-2038.2824
PM7_Electronic_Energy_ev	-12293.55408
PM7_Dipole_Debye	1.9531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	253.87
PM7_COSMO_Volue_cubic_ang	271.22
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	1.666978954142435
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-dodeca-3,6,9-trien-1-ol
SMILES	C(=CCC=CCCO)CC=CCC
Canonical_SMILES	OCC/C=CC/C=CC/C=CCC
InChI	1/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3
InChI_3D	1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-
AuxInfo	1/0/N:7,10,5,3,8,1,2,9,4,6,11,12,13/rA:33nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1s3;s2s4;s5s7;s6;s11;s12;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;2,-6.0622,0;
Duplicates	ChEBI28627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28627.sdf