CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28813 (8421)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey LZFOPEXOUVTGJS-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 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.4149

PSA 58.92

MR 57.5088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.22681

PM7_Total_Energy_ev -2719.85294

PM7_Electronic_Energy_ev -15540.19393

PM7_Dipole_Debye 1.58705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 246.75

PM7_COSMO_Volue_cubic_ang 250.82

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.2839148502994013

OPENEYE_Name 4-[(~{E})-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

SMILES c1c(cc(c(c1OC)O)OC)C=CCO

Canonical_SMILES OC/C=C/c1cc(OC)c(c(c1)OC)O

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

InChI_3D 1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

AuxInfo 1/0/N:9,10,8,7,11,1,2,3,4,5,6,13,12,14,15/E:(1,2)(6,7)(9,10)(14,15)/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;;s8;s6;s11;s4s9;s5s10;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-3.75,0;

Duplicates ChEBI28813;ChEBI64557

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	LZFOPEXOUVTGJS-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	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.4149
PSA	58.92
MR	57.5088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.22681
PM7_Total_Energy_ev	-2719.85294
PM7_Electronic_Energy_ev	-15540.19393
PM7_Dipole_Debye	1.58705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	246.75
PM7_COSMO_Volue_cubic_ang	250.82
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.2839148502994013
OPENEYE_Name	4-[(~{E})-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol
SMILES	c1c(cc(c(c1OC)O)OC)C=CCO
Canonical_SMILES	OC/C=C/c1cc(OC)c(c(c1)OC)O
InChI	1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3
InChI_3D	1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
AuxInfo	1/0/N:9,10,8,7,11,1,2,3,4,5,6,13,12,14,15/E:(1,2)(6,7)(9,10)(14,15)/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;;s8;s6;s11;s4s9;s5s10;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-3.75,0;
Duplicates	ChEBI28813;ChEBI64557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28813.sdf