CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48682_s0 (14081)

Formula C₁₆H₂₆O

MW 234.38

InChIKey SPPFYUIXLQODFZ-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 -62.49284

PM7_Total_Energy_ev -2612.07028

PM7_Electronic_Energy_ev -19750.82915

PM7_Dipole_Debye 1.57302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev 1.342

PM7_COSMO_Area_square_ang 283.23

PM7_COSMO_Volue_cubic_ang 333.24

PM7_Electron_Affinity_ev -1.342

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -3.825

PM7_Electronigativity_ev 3.825

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 1.4157755951228952

OPENEYE_Name (1~{R})-1-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanol

SMILES C1=C(CCC(C1)C(C)O)C2CC=C(C2(C)C)C

Canonical_SMILES C[C@H]([C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C)O

InChI 1/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3

InChI_3D 1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3/t12-,13-,15+/m1/s1

AuxInfo 1/0/N:12,15,13,14,2,5,8,1,7,6,4,16,10,3,9,11,17/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;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:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;-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 ChEBI48682_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	SPPFYUIXLQODFZ-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	-62.49284
PM7_Total_Energy_ev	-2612.07028
PM7_Electronic_Energy_ev	-19750.82915
PM7_Dipole_Debye	1.57302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	1.342
PM7_COSMO_Area_square_ang	283.23
PM7_COSMO_Volue_cubic_ang	333.24
PM7_Electron_Affinity_ev	-1.342
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-3.825
PM7_Electronigativity_ev	3.825
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	1.4157755951228952
OPENEYE_Name	(1~{R})-1-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]ethanol
SMILES	C1=C(CCC(C1)C(C)O)C2CC=C(C2(C)C)C
Canonical_SMILES	C[C@H]([C@H]1CCC(=CC1)[C@@H]1CC=C(C1(C)C)C)O
InChI	1/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3
InChI_3D	1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3/t12-,13-,15+/m1/s1
AuxInfo	1/0/N:12,15,13,14,2,5,8,1,7,6,4,16,10,3,9,11,17/E:(3,4)/rA:43cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;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:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.3627,3.9931,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;-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	ChEBI48682_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48682_s0.sdf