CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2760 (812)

Formula C₉H₁₂O₄

MW 184.19

InChIKey VTCDZPUMZAZMSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.418

PSA 47.92

MR 47.941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.3626

PM7_Total_Energy_ev -2447.39135

PM7_Electronic_Energy_ev -13464.30568

PM7_Dipole_Debye 0.41463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 210.97

PM7_COSMO_Volue_cubic_ang 217.7

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.1256832443257676

OPENEYE_Name 3,4,5-trimethoxyphenol

SMILES c1c(cc(c(c1OC)OC)OC)O

Canonical_SMILES COc1c(OC)cc(cc1OC)O

InChI 1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3

InChI_3D 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(1,2)(4,5)(7,8)(11,12)/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s4s7;s5s8;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.433,-1.25,0;

Duplicates ChEBI2760

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	VTCDZPUMZAZMSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.418
PSA	47.92
MR	47.941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.3626
PM7_Total_Energy_ev	-2447.39135
PM7_Electronic_Energy_ev	-13464.30568
PM7_Dipole_Debye	0.41463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	210.97
PM7_COSMO_Volue_cubic_ang	217.7
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.1256832443257676
OPENEYE_Name	3,4,5-trimethoxyphenol
SMILES	c1c(cc(c(c1OC)OC)OC)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)O
InChI	1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
InChI_3D	1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(1,2)(4,5)(7,8)(11,12)/rA:25nCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s4s7;s5s8;s6s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.433,-1.25,0;
Duplicates	ChEBI2760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2760.sdf