CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182197 (97420)

Formula C₁₄H₂₄O₄

MW 256.34

InChIKey JYCYCQGMUFHEDI-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.6705

PSA 77.76

MR 70.9194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.0574

PM7_Total_Energy_ev -3225.6055

PM7_Electronic_Energy_ev -22914.47189

PM7_Dipole_Debye 1.35722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.12

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 293.2

PM7_COSMO_Volue_cubic_ang 337.71

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 10.12

PM7_Energy_Gap_ev 9.913

PM7_Global_Hardness_ev 4.9565

PM7_Global_Softness_ev 0.20175527085645112

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.239125

PM7_Electrophilicity_ev 2.6895725058004643

OPENEYE_Name (~{E})-2-(hydroxymethyl)-3-[(1~{S},2~{R},5~{S})-5-(hydroxymethyl)-2-isopropyl-cyclohexyl]prop-2-enoic acid

SMILES C(=C(C(=O)O)CO)C1CC(CCC1C(C)C)CO

Canonical_SMILES OC[C@H]1CC[C@@H]([C@H](C1)/C=C(/C(=O)O)CO)C(C)C

InChI 1/C14H24O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h6,9-11,13,15-16H,3-5,7-8H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H24O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h6,9-11,13,15-16H,3-5,7-8H2,1-2H3,(H,17,18)/b12-6+/t10-,11+,13+/m0/s1

AuxInfo 1/1/N:10,11,4,5,6,1,13,12,14,8,7,2,9,3,18,17,15,16/E:(1,2)(17,18)/F:10,11,4,5,6,1,13,12,14,8,7,2,9,3,18,17,16,15/E:(1,2)/rA:42cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s1s6;s4s6;s5s7;;;s2;s8;s9s10s11;d3;s3;s12;s13;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;/rC:1.4725,3.1448,0;2.458,3.3146,0;2.8037,4.2529,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;3.0978,2.546,0;1.1236,-1.3417,0;-1.1275,3.3488,0;3.7892,4.4227,0;2.1639,5.0215,0;3.7375,1.7774,0;1.7656,-2.1083,0;1.1526,3.5291,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;3.482,2.8659,0;2.7135,2.2261,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.5099,3.0266,0;2.3368,5.4906,0;4.2303,1.8623,0;2.2581,-2.022,0;

Duplicates ChEBI182197

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.sdf

Formula	C₁₄H₂₄O₄
MW	256.34
InChIKey	JYCYCQGMUFHEDI-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.6705
PSA	77.76
MR	70.9194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.0574
PM7_Total_Energy_ev	-3225.6055
PM7_Electronic_Energy_ev	-22914.47189
PM7_Dipole_Debye	1.35722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.12
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	293.2
PM7_COSMO_Volue_cubic_ang	337.71
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	10.12
PM7_Energy_Gap_ev	9.913
PM7_Global_Hardness_ev	4.9565
PM7_Global_Softness_ev	0.20175527085645112
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.239125
PM7_Electrophilicity_ev	2.6895725058004643
OPENEYE_Name	(~{E})-2-(hydroxymethyl)-3-[(1~{S},2~{R},5~{S})-5-(hydroxymethyl)-2-isopropyl-cyclohexyl]prop-2-enoic acid
SMILES	C(=C(C(=O)O)CO)C1CC(CCC1C(C)C)CO
Canonical_SMILES	OC[C@H]1CC[C@@H]([C@H](C1)/C=C(/C(=O)O)CO)C(C)C
InChI	1/C14H24O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h6,9-11,13,15-16H,3-5,7-8H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H24O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h6,9-11,13,15-16H,3-5,7-8H2,1-2H3,(H,17,18)/b12-6+/t10-,11+,13+/m0/s1
AuxInfo	1/1/N:10,11,4,5,6,1,13,12,14,8,7,2,9,3,18,17,15,16/E:(1,2)(17,18)/F:10,11,4,5,6,1,13,12,14,8,7,2,9,3,18,17,16,15/E:(1,2)/rA:42cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s1s6;s4s6;s5s7;;;s2;s8;s9s10s11;d3;s3;s12;s13;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;/rC:1.4725,3.1448,0;2.458,3.3146,0;2.8037,4.2529,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;3.0978,2.546,0;1.1236,-1.3417,0;-1.1275,3.3488,0;3.7892,4.4227,0;2.1639,5.0215,0;3.7375,1.7774,0;1.7656,-2.1083,0;1.1526,3.5291,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;3.482,2.8659,0;2.7135,2.2261,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.5099,3.0266,0;2.3368,5.4906,0;4.2303,1.8623,0;2.2581,-2.022,0;
Duplicates	ChEBI182197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182197.sdf