CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1576_s0 (362)

Formula C₉H₁₂O₄

MW 184.19

InChIKey FBWPWWWZWKPJFL-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 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.4265

PSA 69.92

MR 47.0536

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.05047

PM7_Total_Energy_ev -2447.9108

PM7_Electronic_Energy_ev -13092.76824

PM7_Dipole_Debye 3.03641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 213.04

PM7_COSMO_Volue_cubic_ang 217.43

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.03880677613321

OPENEYE_Name (1~{S})-1-(4-hydroxy-3-methoxy-phenyl)ethane-1,2-diol

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

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

InChI 1/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

InChI_3D 1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m1/s1

AuxInfo 1/0/N:7,1,2,3,8,4,5,9,6,11,10,12,13/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s5;s8;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4634,-1.0063,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;-2.1673,1.7489,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates ChEBI1576_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.sdf

Formula	C₉H₁₂O₄
MW	184.19
InChIKey	FBWPWWWZWKPJFL-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	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.4265
PSA	69.92
MR	47.0536
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.05047
PM7_Total_Energy_ev	-2447.9108
PM7_Electronic_Energy_ev	-13092.76824
PM7_Dipole_Debye	3.03641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	213.04
PM7_COSMO_Volue_cubic_ang	217.43
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.03880677613321
OPENEYE_Name	(1~{S})-1-(4-hydroxy-3-methoxy-phenyl)ethane-1,2-diol
SMILES	c1cc(c(cc1C(CO)O)OC)O
Canonical_SMILES	OC[C@H](c1ccc(c(c1)OC)O)O
InChI	1/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3
InChI_3D	1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m1/s1
AuxInfo	1/0/N:7,1,2,3,8,4,5,9,6,11,10,12,13/rA:25cCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s5;s8;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;-1.735,2.0001,0;3.4634,-1.0063,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;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;-2.1673,1.7489,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	ChEBI1576_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1576_s0.sdf