CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI157 (40)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey KGEKLUUHTZCSIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.7643

PSA 26.3

MR 56.335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.46553

PM7_Total_Energy_ev -2335.46187

PM7_Electronic_Energy_ev -15961.31379

PM7_Dipole_Debye 2.25295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 229.31

PM7_COSMO_Volue_cubic_ang 265.09

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 11.557

PM7_Global_Hardness_ev 5.7785

PM7_Global_Softness_ev 0.1730552911655274

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.444625

PM7_Electrophilicity_ev 1.8657170762308557

OPENEYE_Name [(1~{S},2~{R},4~{S})-1,7,7-trimethylnorbornan-2-yl] acetate

SMILES C(=O)(C)OC1CC2CCC1(C2(C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C

InChI 1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3

InChI_3D 1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1

AuxInfo 1/0/N:9,11,12,10,2,3,4,1,5,6,8,7,13,14/E:(2,3)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s3s6;s5s7;s1;s7;s8;s8;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-4.1243,1.4755,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-3.7841,2.4159,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-5.1088,1.2999,0;-3.48,.7107,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-4.2543,2.586,0;-3.314,2.2458,0;-3.6141,2.886,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;

Duplicates ChEBI157;ChEBI3151;ChEBI167343

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	KGEKLUUHTZCSIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.7643
PSA	26.3
MR	56.335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.46553
PM7_Total_Energy_ev	-2335.46187
PM7_Electronic_Energy_ev	-15961.31379
PM7_Dipole_Debye	2.25295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	229.31
PM7_COSMO_Volue_cubic_ang	265.09
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	11.557
PM7_Global_Hardness_ev	5.7785
PM7_Global_Softness_ev	0.1730552911655274
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.444625
PM7_Electrophilicity_ev	1.8657170762308557
OPENEYE_Name	[(1~{S},2~{R},4~{S})-1,7,7-trimethylnorbornan-2-yl] acetate
SMILES	C(=O)(C)OC1CC2CCC1(C2(C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
InChI	1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
InChI_3D	1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
AuxInfo	1/0/N:9,11,12,10,2,3,4,1,5,6,8,7,13,14/E:(2,3)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s3s6;s5s7;s1;s7;s8;s8;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-4.1243,1.4755,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-3.7841,2.4159,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-5.1088,1.2999,0;-3.48,.7107,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-4.2543,2.586,0;-3.314,2.2458,0;-3.6141,2.886,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;
Duplicates	ChEBI157;ChEBI3151;ChEBI167343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI157.sdf