CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193349_t0 (106698)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey NPMHZTTYMXAUIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 0.63

logP 0.9754

PSA 66.76

MR 56.0238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.00009

PM7_Total_Energy_ev -2693.12671

PM7_Electronic_Energy_ev -14546.6091

PM7_Dipole_Debye 3.18218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 243.79

PM7_COSMO_Volue_cubic_ang 244.81

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.0892652446675033

OPENEYE_Name (~{E})-1-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one

SMILES c1cc(c(cc1C=CC(=O)CO)OC)O

Canonical_SMILES OCC(=O)/C=C/c1ccc(c(c1)OC)O

InChI 1/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h2-6,12,14H,7H2,1H3

InChI_3D 1S/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h2-6,12,14H,7H2,1H3/b4-2+

AuxInfo 1/0/N:10,7,1,8,2,3,11,4,9,5,6,14,12,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5;s11;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;5.1983,.9912,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;5.1991,1.4912,0;

Duplicates ChEBI193349_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	NPMHZTTYMXAUIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	0.63
logP	0.9754
PSA	66.76
MR	56.0238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.00009
PM7_Total_Energy_ev	-2693.12671
PM7_Electronic_Energy_ev	-14546.6091
PM7_Dipole_Debye	3.18218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	243.79
PM7_COSMO_Volue_cubic_ang	244.81
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.0892652446675033
OPENEYE_Name	(~{E})-1-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)but-3-en-2-one
SMILES	c1cc(c(cc1C=CC(=O)CO)OC)O
Canonical_SMILES	OCC(=O)/C=C/c1ccc(c(c1)OC)O
InChI	1/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h2-6,12,14H,7H2,1H3
InChI_3D	1S/C11H12O4/c1-15-11-6-8(3-5-10(11)14)2-4-9(13)7-12/h2-6,12,14H,7H2,1H3/b4-2+
AuxInfo	1/0/N:10,7,1,8,2,3,11,4,9,5,6,14,12,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;s5;s11;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-1.735,2.0001,0;5.1983,.9912,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;5.1991,1.4912,0;
Duplicates	ChEBI193349_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193349_t0.sdf