CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34048_s0 (10633)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey XDSJRQRRQDAPNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.5344

PSA 52.99

MR 45.1686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.92956

PM7_Total_Energy_ev -2245.68981

PM7_Electronic_Energy_ev -12494.6646

PM7_Dipole_Debye 1.98334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 191.54

PM7_COSMO_Volue_cubic_ang 203.34

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 2.6322223424469544

OPENEYE_Name (1~{a}~{R},2~{R},3~{R},7~{b}~{R})-1~{a},2,3,7~{b}-tetrahydronaphtho[1,2-b]oxirene-2,3-diol

SMILES c1ccc2c(c1)C3C(O3)C(C2O)O

Canonical_SMILES O[C@H]1[C@H]2O[C@@H]2c2c([C@H]1O)cccc2

InChI 1/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H

InChI_3D 1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H/t7-,8-,9-,10-/m1/s1

AuxInfo 1/0/N:2,1,4,3,6,5,8,10,7,9,12,13,11/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s7s9;s8;s10;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;/rC:.0051,1.0055,0;;.8736,1.5066,0;.8635,-.5043,0;1.7426,.9967,0;1.7368,-.0104,0;2.6129,1.4979,0;2.6012,-.5162,0;3.4782,.9874,0;3.4769,-.0205,0;3.4876,1.992,0;3.7158,-1.8653,0;5.2014,.277,0;-.4272,1.2567,0;-.4343,-.2478,0;.8754,2.0066,0;.86,-1.0043,0;2.3652,1.9322,0;2.2772,-.8971,0;3.9782,.9847,0;3.645,-.4914,0;3.5413,-2.3338,0;5.5214,-.1072,0;

Duplicates ChEBI34048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	XDSJRQRRQDAPNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.5344
PSA	52.99
MR	45.1686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.92956
PM7_Total_Energy_ev	-2245.68981
PM7_Electronic_Energy_ev	-12494.6646
PM7_Dipole_Debye	1.98334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	191.54
PM7_COSMO_Volue_cubic_ang	203.34
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	2.6322223424469544
OPENEYE_Name	(1~{a}~{R},2~{R},3~{R},7~{b}~{R})-1~{a},2,3,7~{b}-tetrahydronaphtho[1,2-b]oxirene-2,3-diol
SMILES	c1ccc2c(c1)C3C(O3)C(C2O)O
Canonical_SMILES	O[C@H]1[C@H]2O[C@@H]2c2c([C@H]1O)cccc2
InChI	1/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H
InChI_3D	1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H/t7-,8-,9-,10-/m1/s1
AuxInfo	1/0/N:2,1,4,3,6,5,8,10,7,9,12,13,11/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;s7s9;s8;s10;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;/rC:.0051,1.0055,0;;.8736,1.5066,0;.8635,-.5043,0;1.7426,.9967,0;1.7368,-.0104,0;2.6129,1.4979,0;2.6012,-.5162,0;3.4782,.9874,0;3.4769,-.0205,0;3.4876,1.992,0;3.7158,-1.8653,0;5.2014,.277,0;-.4272,1.2567,0;-.4343,-.2478,0;.8754,2.0066,0;.86,-1.0043,0;2.3652,1.9322,0;2.2772,-.8971,0;3.9782,.9847,0;3.645,-.4914,0;3.5413,-2.3338,0;5.5214,-.1072,0;
Duplicates	ChEBI34048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34048_s0.sdf