CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9921 (4542)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey FEBNTWHYQKGEIQ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.7899

PSA 37.3

MR 70.8148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.93205

PM7_Total_Energy_ev -2730.78645

PM7_Electronic_Energy_ev -19554.66252

PM7_Dipole_Debye 2.43095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 274.72

PM7_COSMO_Volue_cubic_ang 314.37

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.298256

OPENEYE_Name (~{E})-3-[(4~{S},7~{R},7~{a}~{R})-3,7-dimethyl-2,4,5,6,7,7~{a}-hexahydro-1~{H}-inden-4-yl]-2-methyl-prop-2-enoic acid

SMILES C12=C(CCC1C(CCC2C=C(C(=O)O)C)C)C

Canonical_SMILES C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)C

InChI 1/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

AuxInfo 1/1/N:15,13,14,9,6,8,7,3,12,2,4,10,11,1,5,16,17/E:(16,17)/F:15,13,14,9,6,8,7,3,12,2,4,10,11,1,5,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s2;s6;;s8;s1s3s8;s1s7;s9s11;s2;s4;s12;d5;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:1.736,-.0013,0;2.6938,-.3126,0;1.5095,-1.265,0;1.1659,-2.2041,0;.1808,-2.3761,0;3.2858,.5022,0;2.6938,1.3168,0;;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;.868,1.5137,0;3.2345,-1.977,0;1.8074,-2.9713,0;-.2595,2.8521,0;-.1628,-3.3152,0;-.4607,-1.609,0;2.002,-1.179,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5468,-.8811,0;1.3023,.7571,0;1.1901,1.8961,0;3.71,-1.8225,0;2.759,-2.1315,0;3.389,-2.4525,0;1.4238,-3.292,0;2.1909,-2.6505,0;2.1281,-3.3548,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-.9533,-1.695,0;

Duplicates ChEBI9921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	FEBNTWHYQKGEIQ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.7899
PSA	37.3
MR	70.8148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.93205
PM7_Total_Energy_ev	-2730.78645
PM7_Electronic_Energy_ev	-19554.66252
PM7_Dipole_Debye	2.43095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	274.72
PM7_COSMO_Volue_cubic_ang	314.37
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.298256
OPENEYE_Name	(~{E})-3-[(4~{S},7~{R},7~{a}~{R})-3,7-dimethyl-2,4,5,6,7,7~{a}-hexahydro-1~{H}-inden-4-yl]-2-methyl-prop-2-enoic acid
SMILES	C12=C(CCC1C(CCC2C=C(C(=O)O)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)C
InChI	1/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
AuxInfo	1/1/N:15,13,14,9,6,8,7,3,12,2,4,10,11,1,5,16,17/E:(16,17)/F:15,13,14,9,6,8,7,3,12,2,4,10,11,1,5,17,16/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s2;s6;;s8;s1s3s8;s1s7;s9s11;s2;s4;s12;d5;s5;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:1.736,-.0013,0;2.6938,-.3126,0;1.5095,-1.265,0;1.1659,-2.2041,0;.1808,-2.3761,0;3.2858,.5022,0;2.6938,1.3168,0;;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;.868,1.5137,0;3.2345,-1.977,0;1.8074,-2.9713,0;-.2595,2.8521,0;-.1628,-3.3152,0;-.4607,-1.609,0;2.002,-1.179,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5468,-.8811,0;1.3023,.7571,0;1.1901,1.8961,0;3.71,-1.8225,0;2.759,-2.1315,0;3.389,-2.4525,0;1.4238,-3.292,0;2.1909,-2.6505,0;2.1281,-3.3548,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-.9533,-1.695,0;
Duplicates	ChEBI9921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9921.sdf