CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191457_s0 (105260)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey FPSDOHYYKFXKFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.0569

PSA 40.46

MR 73.4806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.43687

PM7_Total_Energy_ev -2784.65761

PM7_Electronic_Energy_ev -20173.85449

PM7_Dipole_Debye 2.22089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 298.7

PM7_COSMO_Volue_cubic_ang 336.07

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 9.965

PM7_Global_Hardness_ev 4.9825

PM7_Global_Softness_ev 0.2007024586051179

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.245625

PM7_Electrophilicity_ev 1.8087576768690417

OPENEYE_Name (1~{S},4~{S},5~{S})-5-[(1~{R})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohex-2-ene-1,4-diol

SMILES C1=C(C(CC(C1O)C(C)CCC=C(C)C)O)C

Canonical_SMILES CC(=CCC[C@H]([C@@H]1C[C@H](O)C(=C[C@H]1O)C)C)C

InChI 1/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3

InChI_3D 1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13+,14+,15-/m1/s1

AuxInfo 1/0/N:10,11,12,9,13,3,14,1,5,4,15,2,8,7,6,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s5s6;s2;s4;s4;;s3;s13;s8s12s14;s6;s7;s1;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;;1.65,4.7081,0;1.4745,5.6925,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.2392,6.3368,0;.5341,6.0327,0;-1.2886,3.54,0;.8853,4.0638,0;.1205,3.4195,0;-.6443,2.7752,0;-1.852,1.3271,0;2.5912,.7997,0;-1.3001,.2469,0;2.1202,4.538,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.5614,5.9544,0;1.9171,6.7192,0;2.6216,6.659,0;.7042,6.5029,0;.364,5.5625,0;.0639,6.2028,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;1.2074,3.6814,0;.5631,4.4462,0;.4426,3.0371,0;-.2017,3.8019,0;-1.0267,2.453,0;-2.1741,1.7095,0;2.9122,.4164,0;

Duplicates ChEBI191457_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	FPSDOHYYKFXKFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.0569
PSA	40.46
MR	73.4806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.43687
PM7_Total_Energy_ev	-2784.65761
PM7_Electronic_Energy_ev	-20173.85449
PM7_Dipole_Debye	2.22089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	298.7
PM7_COSMO_Volue_cubic_ang	336.07
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	9.965
PM7_Global_Hardness_ev	4.9825
PM7_Global_Softness_ev	0.2007024586051179
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.245625
PM7_Electrophilicity_ev	1.8087576768690417
OPENEYE_Name	(1~{S},4~{S},5~{S})-5-[(1~{R})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohex-2-ene-1,4-diol
SMILES	C1=C(C(CC(C1O)C(C)CCC=C(C)C)O)C
Canonical_SMILES	CC(=CCC[C@H]([C@@H]1C[C@H](O)C(=C[C@H]1O)C)C)C
InChI	1/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3
InChI_3D	1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13+,14+,15-/m1/s1
AuxInfo	1/0/N:10,11,12,9,13,3,14,1,5,4,15,2,8,7,6,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2s5;s5s6;s2;s4;s4;;s3;s13;s8s12s14;s6;s7;s1;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:-.8675,.4975,0;;1.65,4.7081,0;1.4745,5.6925,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.2392,6.3368,0;.5341,6.0327,0;-1.2886,3.54,0;.8853,4.0638,0;.1205,3.4195,0;-.6443,2.7752,0;-1.852,1.3271,0;2.5912,.7997,0;-1.3001,.2469,0;2.1202,4.538,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.5614,5.9544,0;1.9171,6.7192,0;2.6216,6.659,0;.7042,6.5029,0;.364,5.5625,0;.0639,6.2028,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;1.2074,3.6814,0;.5631,4.4462,0;.4426,3.0371,0;-.2017,3.8019,0;-1.0267,2.453,0;-2.1741,1.7095,0;2.9122,.4164,0;
Duplicates	ChEBI191457_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191457_s0.sdf