CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189122_s0 (103368)

Formula C₁₃H₂₀O₂

MW 208.3

InChIKey PSGCQDPCAWOCSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

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 3.79

logP 2.9304

PSA 26.3

MR 60.668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.04178

PM7_Total_Energy_ev -2457.40135

PM7_Electronic_Energy_ev -17018.23859

PM7_Dipole_Debye 1.78554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 241.2

PM7_COSMO_Volue_cubic_ang 282.37

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 10.255

PM7_Global_Hardness_ev 5.1275

PM7_Global_Softness_ev 0.19502681618722575

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.281875

PM7_Electrophilicity_ev 2.7097720380302293

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

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

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

InChI 1/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3

InChI_3D 1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10+,13+/m0/s1

AuxInfo 1/0/N:1,12,13,11,2,4,5,6,7,8,3,10,9,14,15/E:(2,3)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s4s6;s6;s5s8;s7s9;s9;s10;s10;d3;s3s8;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-5.7531,2.0647,0;-5.1088,1.2999,0;-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;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-3.7841,2.4159,0;-3.48,.7107,0;-6.2453,1.9769,0;-5.583,2.5349,0;-5.2789,.8297,0;.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;-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 ChEBI189122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.sdf

Formula	C₁₃H₂₀O₂
MW	208.3
InChIKey	PSGCQDPCAWOCSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
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	3.79
logP	2.9304
PSA	26.3
MR	60.668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.04178
PM7_Total_Energy_ev	-2457.40135
PM7_Electronic_Energy_ev	-17018.23859
PM7_Dipole_Debye	1.78554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	241.2
PM7_COSMO_Volue_cubic_ang	282.37
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	10.255
PM7_Global_Hardness_ev	5.1275
PM7_Global_Softness_ev	0.19502681618722575
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.281875
PM7_Electrophilicity_ev	2.7097720380302293
OPENEYE_Name	[(1~{S},2~{R},4~{S})-1,7,7-trimethylnorbornan-2-yl] prop-2-enoate
SMILES	C=CC(=O)OC1CC2CCC1(C2(C)C)C
Canonical_SMILES	C=CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
InChI	1/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3
InChI_3D	1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10+,13+/m0/s1
AuxInfo	1/0/N:1,12,13,11,2,4,5,6,7,8,3,10,9,14,15/E:(2,3)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s4s6;s6;s5s8;s7s9;s9;s10;s10;d3;s3s8;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-5.7531,2.0647,0;-5.1088,1.2999,0;-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;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-3.7841,2.4159,0;-3.48,.7107,0;-6.2453,1.9769,0;-5.583,2.5349,0;-5.2789,.8297,0;.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;-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	ChEBI189122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189122_s0.sdf