CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192580_s0 (106137)

Formula C₉H₁₂O₃

MW 168.19

InChIKey PIYCCGIPUXJHIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.8064

PSA 60.69

MR 45.3686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.90001

PM7_Total_Energy_ev -2153.36939

PM7_Electronic_Energy_ev -11330.3908

PM7_Dipole_Debye 1.72279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 201.85

PM7_COSMO_Volue_cubic_ang 209.27

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 2.34951094989675

OPENEYE_Name (1~{R},2~{S})-1-(4-hydroxyphenyl)propane-1,2-diol

SMILES c1cc(ccc1C(C(C)O)O)O

Canonical_SMILES C[C@@H]([C@@H](c1ccc(cc1)O)O)O

InChI 1/C9H12O3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9-12H,1H3

InChI_3D 1S/C9H12O3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9-12H,1H3/t6-,9-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,9,5,6,8,12,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;1,-1,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;1.25,-1.433,0;.433,-3.25,0;

Duplicates ChEBI192580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.sdf

Formula	C₉H₁₂O₃
MW	168.19
InChIKey	PIYCCGIPUXJHIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.8064
PSA	60.69
MR	45.3686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.90001
PM7_Total_Energy_ev	-2153.36939
PM7_Electronic_Energy_ev	-11330.3908
PM7_Dipole_Debye	1.72279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	201.85
PM7_COSMO_Volue_cubic_ang	209.27
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	2.34951094989675
OPENEYE_Name	(1~{R},2~{S})-1-(4-hydroxyphenyl)propane-1,2-diol
SMILES	c1cc(ccc1C(C(C)O)O)O
Canonical_SMILES	C[C@@H]([C@@H](c1ccc(cc1)O)O)O
InChI	1/C9H12O3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9-12H,1H3
InChI_3D	1S/C9H12O3/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9-12H,1H3/t6-,9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,9,5,6,8,12,10,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;s8;s9;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;1,-1,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;1.25,-1.433,0;.433,-3.25,0;
Duplicates	ChEBI192580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192580_s0.sdf