CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194007_t1 (107347)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey YMVOILNGKZMJTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.8932

PSA 66.76

MR 55.7058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.94268

PM7_Total_Energy_ev -2720.62104

PM7_Electronic_Energy_ev -15325.1478

PM7_Dipole_Debye 4.73145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 246.06

PM7_COSMO_Volue_cubic_ang 254.4

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.237571506237839

OPENEYE_Name (2~{S})-2-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butanal

SMILES c1cc(c(cc1CCC(C=O)O)OC)O

Canonical_SMILES O=C[C@H](CCc1ccc(c(c1)OC)O)O

InChI 1/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,9,13-14H,2,4H2,1H3

InChI_3D 1S/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,9,13-14H,2,4H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:8,9,1,10,2,3,11,4,7,5,6,14,12,13,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s7;s7;s5;d11;s6s8;s1;s2;s3;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3287,-1.5075,0;3.9647,-.141,0;-1.735,2.0001,0;4.3272,-2.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2128,-1.4389,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7621,-1.2582,0;4.4647,-.1417,0;-2.1673,1.7489,0;

Duplicates ChEBI194007_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	YMVOILNGKZMJTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.8932
PSA	66.76
MR	55.7058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.94268
PM7_Total_Energy_ev	-2720.62104
PM7_Electronic_Energy_ev	-15325.1478
PM7_Dipole_Debye	4.73145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	246.06
PM7_COSMO_Volue_cubic_ang	254.4
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.237571506237839
OPENEYE_Name	(2~{S})-2-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butanal
SMILES	c1cc(c(cc1CCC(C=O)O)OC)O
Canonical_SMILES	O=C[C@H](CCc1ccc(c(c1)OC)O)O
InChI	1/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,9,13-14H,2,4H2,1H3
InChI_3D	1S/C11H14O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h3,5-7,9,13-14H,2,4H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:8,9,1,10,2,3,11,4,7,5,6,14,12,13,15/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s7;s7;s5;d11;s6s8;s1;s2;s3;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3287,-1.5075,0;3.9647,-.141,0;-1.735,2.0001,0;4.3272,-2.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2128,-1.4389,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7621,-1.2582,0;4.4647,-.1417,0;-2.1673,1.7489,0;
Duplicates	ChEBI194007_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194007_t1.sdf