CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194006 (107345)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey LNSKIIPYPXXJJI-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.628

PSA 66.76

MR 56.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.34981

PM7_Total_Energy_ev -2721.1187

PM7_Electronic_Energy_ev -15720.3551

PM7_Dipole_Debye 4.42441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 242.25

PM7_COSMO_Volue_cubic_ang 250.81

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.246076126126126

OPENEYE_Name 4-(2,4-dihydroxy-3-methoxy-phenyl)butan-2-one

SMILES c1cc(c(c(c1CCC(=O)C)O)OC)O

Canonical_SMILES COc1c(O)ccc(c1O)CCC(=O)C

InChI 1/C11H14O4/c1-7(12)3-4-8-5-6-9(13)11(15-2)10(8)14/h5-6,13-14H,3-4H2,1-2H3

InChI_3D 1S/C11H14O4/c1-7(12)3-4-8-5-6-9(13)11(15-2)10(8)14/h5-6,13-14H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,11,10,1,2,7,3,4,5,6,12,13,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s3;s7s10;d7;s4;s5;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-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;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI194006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	LNSKIIPYPXXJJI-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.628
PSA	66.76
MR	56.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.34981
PM7_Total_Energy_ev	-2721.1187
PM7_Electronic_Energy_ev	-15720.3551
PM7_Dipole_Debye	4.42441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	242.25
PM7_COSMO_Volue_cubic_ang	250.81
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.246076126126126
OPENEYE_Name	4-(2,4-dihydroxy-3-methoxy-phenyl)butan-2-one
SMILES	c1cc(c(c(c1CCC(=O)C)O)OC)O
Canonical_SMILES	COc1c(O)ccc(c1O)CCC(=O)C
InChI	1/C11H14O4/c1-7(12)3-4-8-5-6-9(13)11(15-2)10(8)14/h5-6,13-14H,3-4H2,1-2H3
InChI_3D	1S/C11H14O4/c1-7(12)3-4-8-5-6-9(13)11(15-2)10(8)14/h5-6,13-14H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,11,10,1,2,7,3,4,5,6,12,13,14,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s3;s7s10;d7;s4;s5;s6s9;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;-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;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI194006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194006.sdf