CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181136_s0 (96811)

Formula C₁₂H₂₀O₄

MW 228.29

InChIKey KLZSJMCXTDLPSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.1164

PSA 80.92

MR 61.4592

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.71473

PM7_Total_Energy_ev -2925.48578

PM7_Electronic_Energy_ev -18876.02243

PM7_Dipole_Debye 1.52339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 266.32

PM7_COSMO_Volue_cubic_ang 293.81

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 2.270244083465399

OPENEYE_Name (1~{S},2~{R},4~{R})-5-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-2-methyl-cyclohex-5-ene-1,2,4-triol

SMILES C1=C(C(CC(C1O)(C)O)O)C=CC(C)(C)O

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

InChI 1/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3

InChI_3D 1S/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3/b5-4+/t9-,10+,12-/m1/s1

AuxInfo 1/0/N:10,11,9,3,4,1,5,2,7,6,12,8,14,13,16,15/E:(1,2)/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;s1;s2s5;s5s6;s8;;;s4s10s11;s6;s7;s8;s12;s1;s3;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-.866,-1.5,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.1275,3.3488,0;-1.866,-2.5,0;.134,-2.5,0;-.866,-2.5,0;-1.852,1.3271,0;2.5912,.7997,0;1.1275,3.3488,0;-.866,-3.5,0;-1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-2.1741,1.7095,0;2.9122,.4164,0;.9574,3.8189,0;-1.299,-3.75,0;

Duplicates ChEBI181136_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.sdf

Formula	C₁₂H₂₀O₄
MW	228.29
InChIKey	KLZSJMCXTDLPSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.1164
PSA	80.92
MR	61.4592
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.71473
PM7_Total_Energy_ev	-2925.48578
PM7_Electronic_Energy_ev	-18876.02243
PM7_Dipole_Debye	1.52339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	266.32
PM7_COSMO_Volue_cubic_ang	293.81
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	2.270244083465399
OPENEYE_Name	(1~{S},2~{R},4~{R})-5-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-2-methyl-cyclohex-5-ene-1,2,4-triol
SMILES	C1=C(C(CC(C1O)(C)O)O)C=CC(C)(C)O
Canonical_SMILES	O[C@@H]1C[C@@](C)(O)[C@H](C=C1/C=C/C(O)(C)C)O
InChI	1/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3
InChI_3D	1S/C12H20O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9-10,13-16H,7H2,1-3H3/b5-4+/t9-,10+,12-/m1/s1
AuxInfo	1/0/N:10,11,9,3,4,1,5,2,7,6,12,8,14,13,16,15/E:(1,2)/rA:36cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;s1;s2s5;s5s6;s8;;;s4s10s11;s6;s7;s8;s12;s1;s3;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:-.8675,.4975,0;;0,-1,0;-.866,-1.5,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.1275,3.3488,0;-1.866,-2.5,0;.134,-2.5,0;-.866,-2.5,0;-1.852,1.3271,0;2.5912,.7997,0;1.1275,3.3488,0;-.866,-3.5,0;-1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-2.1741,1.7095,0;2.9122,.4164,0;.9574,3.8189,0;-1.299,-3.75,0;
Duplicates	ChEBI181136_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181136_s0.sdf