CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191586_s0 (105371)

Formula C₁₃H₂₂O

MW 194.32

InChIKey CNOPDZWOYFOHGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

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 2.95

logP 3.45

PSA 20.23

MR 62.4448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.15569

PM7_Total_Energy_ev -2189.5086

PM7_Electronic_Energy_ev -14898.80903

PM7_Dipole_Debye 1.57815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 250.23

PM7_COSMO_Volue_cubic_ang 284.07

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -4.038

PM7_Electronigativity_ev 4.038

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 1.6858399503722084

OPENEYE_Name (~{E},2~{R})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

SMILES C1(=C(CCCC1(C)C)C)C=CC(C)O

Canonical_SMILES C[C@H](/C=C/C1=C(C)CCCC1(C)C)O

InChI 1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3

InChI_3D 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+/t11-/m1/s1

AuxInfo 1/0/N:9,12,10,11,6,5,4,3,7,2,13,1,8,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s2;s5;s6;s1s7;s2;s8;s8;;s4s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.9784,-2.8797,0;-4.1131,-2.3785,0;-3.6119,-3.2438,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-4.7278,-3.3124,0;-5.229,-2.4471,0;-5.4111,-3.1303,0;-4.3637,-1.9458,0;-3.1119,-3.243,0;

Duplicates ChEBI191586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	CNOPDZWOYFOHGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
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	2.95
logP	3.45
PSA	20.23
MR	62.4448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.15569
PM7_Total_Energy_ev	-2189.5086
PM7_Electronic_Energy_ev	-14898.80903
PM7_Dipole_Debye	1.57815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	250.23
PM7_COSMO_Volue_cubic_ang	284.07
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-4.038
PM7_Electronigativity_ev	4.038
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	1.6858399503722084
OPENEYE_Name	(~{E},2~{R})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILES	C1(=C(CCCC1(C)C)C)C=CC(C)O
Canonical_SMILES	C[C@H](/C=C/C1=C(C)CCCC1(C)C)O
InChI	1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3
InChI_3D	1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+/t11-/m1/s1
AuxInfo	1/0/N:9,12,10,11,6,5,4,3,7,2,13,1,8,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s2;s5;s6;s1s7;s2;s8;s8;;s4s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.9784,-2.8797,0;-4.1131,-2.3785,0;-3.6119,-3.2438,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-4.7278,-3.3124,0;-5.229,-2.4471,0;-5.4111,-3.1303,0;-4.3637,-1.9458,0;-3.1119,-3.243,0;
Duplicates	ChEBI191586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191586_s0.sdf