CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17007_s0 (6069)

Formula C₁₀H₁₄O₄

MW 198.22

InChIKey KFMXFWBXSCYUCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.7295

PSA 58.92

MR 51.5226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.02066

PM7_Total_Energy_ev -2597.42458

PM7_Electronic_Energy_ev -14718.551

PM7_Dipole_Debye 2.2041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev 0.297

PM7_COSMO_Area_square_ang 232.71

PM7_COSMO_Volue_cubic_ang 239.72

PM7_Electron_Affinity_ev -0.297

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.005

PM7_Electronigativity_ev 4.005

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 1.8642520920502093

OPENEYE_Name (1~{S})-1-(3,4-dimethoxyphenyl)ethane-1,2-diol

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

Canonical_SMILES OC[C@H](c1ccc(c(c1)OC)OC)O

InChI 1/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3

InChI_3D 1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,9,4,10,5,6,11,12,13,14/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s9;s10;s5s7;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.2341,.8615,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates ChEBI17007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.sdf

Formula	C₁₀H₁₄O₄
MW	198.22
InChIKey	KFMXFWBXSCYUCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.7295
PSA	58.92
MR	51.5226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.02066
PM7_Total_Energy_ev	-2597.42458
PM7_Electronic_Energy_ev	-14718.551
PM7_Dipole_Debye	2.2041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	0.297
PM7_COSMO_Area_square_ang	232.71
PM7_COSMO_Volue_cubic_ang	239.72
PM7_Electron_Affinity_ev	-0.297
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.005
PM7_Electronigativity_ev	4.005
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	1.8642520920502093
OPENEYE_Name	(1~{S})-1-(3,4-dimethoxyphenyl)ethane-1,2-diol
SMILES	c1cc(c(cc1C(CO)O)OC)OC
Canonical_SMILES	OC[C@H](c1ccc(c(c1)OC)OC)O
InChI	1/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3
InChI_3D	1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,9,4,10,5,6,11,12,13,14/rA:28cCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s9;s10;s5s7;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.2341,.8615,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	ChEBI17007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17007_s0.sdf