CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192162_s0 (105817)

Formula C₁₃H₂₂O

MW 194.32

InChIKey WPGXAVCJKGSOBD-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 4

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 2.54

logP 3.45

PSA 20.23

MR 62.4448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.89848

PM7_Total_Energy_ev -2189.54225

PM7_Electronic_Energy_ev -14939.80381

PM7_Dipole_Debye 2.28567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 249.75

PM7_COSMO_Volue_cubic_ang 281.35

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -3.932

PM7_Electronigativity_ev 3.932

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 1.7121399778516058

OPENEYE_Name (2~{R})-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

SMILES C1=CCC(C(=C1C)CCC(C)O)(C)C

Canonical_SMILES C[C@H](CCC1=C(C)C=CCC1(C)C)O

InChI 1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3

InChI_3D 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:7,10,8,9,2,1,12,11,5,3,13,4,6,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4s5;s3;s6;s6;;s4;s11;s10s12;s13;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;2.0807,1.9435,0;3.4578,.6979,0;.8675,6.2629,0;.8675,3.2629,0;.8675,4.2629,0;.8675,5.2629,0;1.8675,5.2629,0;-.4326,-.2506,0;.8675,-.9975,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;.3675,6.2629,0;1.3675,6.2629,0;.8675,6.7629,0;.3675,3.2629,0;1.3675,3.2629,0;.3675,4.2629,0;1.3675,4.2629,0;.3675,5.2629,0;2.1175,5.6959,0;

Duplicates ChEBI192162_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	WPGXAVCJKGSOBD-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	4
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	2.54
logP	3.45
PSA	20.23
MR	62.4448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.89848
PM7_Total_Energy_ev	-2189.54225
PM7_Electronic_Energy_ev	-14939.80381
PM7_Dipole_Debye	2.28567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	249.75
PM7_COSMO_Volue_cubic_ang	281.35
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-3.932
PM7_Electronigativity_ev	3.932
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	1.7121399778516058
OPENEYE_Name	(2~{R})-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol
SMILES	C1=CCC(C(=C1C)CCC(C)O)(C)C
Canonical_SMILES	C[C@H](CCC1=C(C)C=CCC1(C)C)O
InChI	1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3
InChI_3D	1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:7,10,8,9,2,1,12,11,5,3,13,4,6,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4s5;s3;s6;s6;;s4;s11;s10s12;s13;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;.8675,-.4975,0;0,1.0052,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;2.0807,1.9435,0;3.4578,.6979,0;.8675,6.2629,0;.8675,3.2629,0;.8675,4.2629,0;.8675,5.2629,0;1.8675,5.2629,0;-.4326,-.2506,0;.8675,-.9975,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;.3675,6.2629,0;1.3675,6.2629,0;.8675,6.7629,0;.3675,3.2629,0;1.3675,3.2629,0;.3675,4.2629,0;1.3675,4.2629,0;.3675,5.2629,0;2.1175,5.6959,0;
Duplicates	ChEBI192162_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192162_s0.sdf