CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48685_s0 (14082)

Formula C₁₆H₂₆O

MW 234.38

InChIKey KKFBUXJYSHZSPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 2.52

logP 4.0861

PSA 20.23

MR 74.7518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.49642

PM7_Total_Energy_ev -2612.06065

PM7_Electronic_Energy_ev -19899.25619

PM7_Dipole_Debye 2.5349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev 1.28

PM7_COSMO_Area_square_ang 283.88

PM7_COSMO_Volue_cubic_ang 334.55

PM7_Electron_Affinity_ev -1.28

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 10.39

PM7_Global_Hardness_ev 5.195

PM7_Global_Softness_ev 0.19249278152069296

PM7_Chemical_Potential_ev -3.915

PM7_Electronigativity_ev 3.915

PM7_Back_Donation_Energy_ev -1.29875

PM7_Electrophilicity_ev 1.4751900866217518

OPENEYE_Name (1~{R})-1-[(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanol

SMILES C1=C(CC(CC1)C(C)O)C2CC=C(C2(C)C)C

Canonical_SMILES C[C@H]([C@@H]1CCC=C(C1)[C@@H]1CC=C(C1(C)C)C)O

InChI 1/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3

InChI_3D 1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3/t12-,13-,15+/m1/s1

AuxInfo 1/0/N:12,15,13,14,5,8,1,2,6,7,4,16,10,3,9,11,17/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;s4s9;s4;s11;s11;;s10s15;s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;.1074,3.823,0;

Duplicates ChEBI48685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	KKFBUXJYSHZSPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	2.52
logP	4.0861
PSA	20.23
MR	74.7518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.49642
PM7_Total_Energy_ev	-2612.06065
PM7_Electronic_Energy_ev	-19899.25619
PM7_Dipole_Debye	2.5349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	1.28
PM7_COSMO_Area_square_ang	283.88
PM7_COSMO_Volue_cubic_ang	334.55
PM7_Electron_Affinity_ev	-1.28
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	10.39
PM7_Global_Hardness_ev	5.195
PM7_Global_Softness_ev	0.19249278152069296
PM7_Chemical_Potential_ev	-3.915
PM7_Electronigativity_ev	3.915
PM7_Back_Donation_Energy_ev	-1.29875
PM7_Electrophilicity_ev	1.4751900866217518
OPENEYE_Name	(1~{R})-1-[(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanol
SMILES	C1=C(CC(CC1)C(C)O)C2CC=C(C2(C)C)C
Canonical_SMILES	C[C@H]([C@@H]1CCC=C(C1)[C@@H]1CC=C(C1(C)C)C)O
InChI	1/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3
InChI_3D	1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3/t12-,13-,15+/m1/s1
AuxInfo	1/0/N:12,15,13,14,5,8,1,2,6,7,4,16,10,3,9,11,17/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;s4s9;s4;s11;s11;;s10s15;s16;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-1.5099,3.0266,0;.1074,3.823,0;
Duplicates	ChEBI48685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48685_s0.sdf