CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179496_s0 (95475)

Formula C₁₄H₂₆O

MW 210.36

InChIKey IACZATYFQLYZJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

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 3.21

logP 3.9436

PSA 20.23

MR 69.6258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.00967

PM7_Total_Energy_ev -2365.92846

PM7_Electronic_Energy_ev -16661.00437

PM7_Dipole_Debye 2.65299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev 1.273

PM7_COSMO_Area_square_ang 286.23

PM7_COSMO_Volue_cubic_ang 325.24

PM7_Electron_Affinity_ev -1.273

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 10.46

PM7_Global_Hardness_ev 5.23

PM7_Global_Softness_ev 0.19120458891013384

PM7_Chemical_Potential_ev -3.957

PM7_Electronigativity_ev 3.957

PM7_Back_Donation_Energy_ev -1.3075

PM7_Electrophilicity_ev 1.496926290630975

OPENEYE_Name (3~{E},6~{S})-6-isopropyl-3-methyl-deca-3,9-dien-1-ol

SMILES C=CCCC(CC=C(C)CCO)C(C)C

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

InChI 1/C14H26O/c1-5-6-7-14(12(2)3)9-8-13(4)10-11-15/h5,8,12,14-15H,1,6-7,9-11H2,2-4H3

InChI_3D 1S/C14H26O/c1-5-6-7-14(12(2)3)9-8-13(4)10-11-15/h5,8,12,14-15H,1,6-7,9-11H2,2-4H3/b13-8+/t14-/m0/s1

AuxInfo 1/0/N:1,6,7,5,2,8,11,3,9,10,12,13,4,14,15/E:(2,3)/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s2;s3;s4;s8;s10;s6s7;s9s11s13;s12;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;1,0,0;3.866,2.9641,0;3.366,3.8301,0;2.366,3.8301,0;3.2321,-.134,0;4.5981,.2321,0;1.5,.866,0;3.366,2.0981,0;3.866,4.6962,0;2,1.7321,0;4.366,5.5622,0;3.7321,.7321,0;2.866,1.2321,0;4.866,6.4282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.366,2.9641,0;2.366,3.3301,0;2.366,4.3301,0;1.866,3.8301,0;2.799,.116,0;3.6651,-.384,0;2.9821,-.567,0;4.3481,-.201,0;4.8481,.6651,0;5.0311,-.0179,0;1.933,.616,0;1.067,1.116,0;2.933,2.3481,0;3.799,1.8481,0;3.433,4.9462,0;4.299,4.4462,0;1.567,1.9821,0;2.25,2.1651,0;3.933,5.8122,0;4.799,5.3122,0;3.9821,1.1651,0;2.616,.799,0;4.616,6.8612,0;

Duplicates ChEBI179496_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	IACZATYFQLYZJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
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	3.21
logP	3.9436
PSA	20.23
MR	69.6258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.00967
PM7_Total_Energy_ev	-2365.92846
PM7_Electronic_Energy_ev	-16661.00437
PM7_Dipole_Debye	2.65299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	1.273
PM7_COSMO_Area_square_ang	286.23
PM7_COSMO_Volue_cubic_ang	325.24
PM7_Electron_Affinity_ev	-1.273
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	10.46
PM7_Global_Hardness_ev	5.23
PM7_Global_Softness_ev	0.19120458891013384
PM7_Chemical_Potential_ev	-3.957
PM7_Electronigativity_ev	3.957
PM7_Back_Donation_Energy_ev	-1.3075
PM7_Electrophilicity_ev	1.496926290630975
OPENEYE_Name	(3~{E},6~{S})-6-isopropyl-3-methyl-deca-3,9-dien-1-ol
SMILES	C=CCCC(CC=C(C)CCO)C(C)C
Canonical_SMILES	OCC/C(=C/C[C@@H](C(C)C)CCC=C)/C
InChI	1/C14H26O/c1-5-6-7-14(12(2)3)9-8-13(4)10-11-15/h5,8,12,14-15H,1,6-7,9-11H2,2-4H3
InChI_3D	1S/C14H26O/c1-5-6-7-14(12(2)3)9-8-13(4)10-11-15/h5,8,12,14-15H,1,6-7,9-11H2,2-4H3/b13-8+/t14-/m0/s1
AuxInfo	1/0/N:1,6,7,5,2,8,11,3,9,10,12,13,4,14,15/E:(2,3)/rA:41cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;s2;s3;s4;s8;s10;s6s7;s9s11s13;s12;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;1,0,0;3.866,2.9641,0;3.366,3.8301,0;2.366,3.8301,0;3.2321,-.134,0;4.5981,.2321,0;1.5,.866,0;3.366,2.0981,0;3.866,4.6962,0;2,1.7321,0;4.366,5.5622,0;3.7321,.7321,0;2.866,1.2321,0;4.866,6.4282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.366,2.9641,0;2.366,3.3301,0;2.366,4.3301,0;1.866,3.8301,0;2.799,.116,0;3.6651,-.384,0;2.9821,-.567,0;4.3481,-.201,0;4.8481,.6651,0;5.0311,-.0179,0;1.933,.616,0;1.067,1.116,0;2.933,2.3481,0;3.799,1.8481,0;3.433,4.9462,0;4.299,4.4462,0;1.567,1.9821,0;2.25,2.1651,0;3.933,5.8122,0;4.799,5.3122,0;3.9821,1.1651,0;2.616,.799,0;4.616,6.8612,0;
Duplicates	ChEBI179496_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179496_s0.sdf