CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27932_s0 (7922)

Formula C₉H₁₀O₄

MW 182.18

InChIKey VISAJVAPYPFKCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 -0.04

logP 0.6331

PSA 66.76

MR 46.0918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.72841

PM7_Total_Energy_ev -2420.54148

PM7_Electronic_Energy_ev -12542.51159

PM7_Dipole_Debye 2.31118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 208.21

PM7_COSMO_Volue_cubic_ang 212.21

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.4277797909407663

OPENEYE_Name (2~{S})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde

SMILES c1cc(c(cc1C(C=O)O)OC)O

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

InChI 1/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3

InChI_3D 1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3/t8-/m1/s1

AuxInfo 1/0/N:8,1,2,3,7,4,5,9,6,10,11,12,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s9;s6s8;s1;s2;s3;s7;s8;s8;s8;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;-2.1673,1.7489,0;2.7341,.8608,0;

Duplicates ChEBI27932_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	VISAJVAPYPFKCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	-0.04
logP	0.6331
PSA	66.76
MR	46.0918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.72841
PM7_Total_Energy_ev	-2420.54148
PM7_Electronic_Energy_ev	-12542.51159
PM7_Dipole_Debye	2.31118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	208.21
PM7_COSMO_Volue_cubic_ang	212.21
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.4277797909407663
OPENEYE_Name	(2~{S})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetaldehyde
SMILES	c1cc(c(cc1C(C=O)O)OC)O
Canonical_SMILES	O=C[C@H](c1ccc(c(c1)OC)O)O
InChI	1/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3
InChI_3D	1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3/t8-/m1/s1
AuxInfo	1/0/N:8,1,2,3,7,4,5,9,6,10,11,12,13/rA:23cCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;d7;s5;s9;s6s8;s1;s2;s3;s7;s8;s8;s8;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.866,3.5104,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0315,-.2556,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;-2.1673,1.7489,0;2.7341,.8608,0;
Duplicates	ChEBI27932_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27932_s0.sdf