CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182444 (97556)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey MCAIMPGCWVIODY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.6394

PSA 80.92

MR 61.4284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.52935

PM7_Total_Energy_ev -2870.60161

PM7_Electronic_Energy_ev -17369.15977

PM7_Dipole_Debye 2.77298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 257.85

PM7_COSMO_Volue_cubic_ang 283.3

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.57735072666294

OPENEYE_Name (~{E},2~{S},3~{R})-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol

SMILES c1cc(c(c(c1)O)CO)C=CC(C(C)O)O

Canonical_SMILES OCc1c(/C=C/[C@H]([C@@H](O)C)O)cccc1O

InChI 1/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3

InChI_3D 1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1

AuxInfo 1/0/N:9,1,2,3,7,8,10,12,4,5,11,6,14,16,15,13/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;w7;;s5;s8;s9s11;s6;s10;s11;s12;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;4.3272,-2.5075,0;1.735,2.0001,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,3.0104,0;2.6025,2.4976,0;2.0954,-2.3703,0;3.9632,-1.141,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.0766,-2.9402,0;4.5779,-2.0749,0;4.7599,-2.7581,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8473,-1.0724,0;3.2113,-2.4389,0;-.433,3.2604,0;2.604,2.9976,0;1.5954,-2.3696,0;4.4632,-1.1417,0;

Duplicates ChEBI182444

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	MCAIMPGCWVIODY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.6394
PSA	80.92
MR	61.4284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.52935
PM7_Total_Energy_ev	-2870.60161
PM7_Electronic_Energy_ev	-17369.15977
PM7_Dipole_Debye	2.77298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	257.85
PM7_COSMO_Volue_cubic_ang	283.3
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.57735072666294
OPENEYE_Name	(~{E},2~{S},3~{R})-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol
SMILES	c1cc(c(c(c1)O)CO)C=CC(C(C)O)O
Canonical_SMILES	OCc1c(/C=C/[C@H]([C@@H](O)C)O)cccc1O
InChI	1/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3
InChI_3D	1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1
AuxInfo	1/0/N:9,1,2,3,7,8,10,12,4,5,11,6,14,16,15,13/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;w7;;s5;s8;s9s11;s6;s10;s11;s12;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;4.3272,-2.5075,0;1.735,2.0001,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,3.0104,0;2.6025,2.4976,0;2.0954,-2.3703,0;3.9632,-1.141,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.0766,-2.9402,0;4.5779,-2.0749,0;4.7599,-2.7581,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8473,-1.0724,0;3.2113,-2.4389,0;-.433,3.2604,0;2.604,2.9976,0;1.5954,-2.3696,0;4.4632,-1.1417,0;
Duplicates	ChEBI182444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182444.sdf