CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193720_s0 (107030)

Formula C₉H₁₀O₃

MW 166.18

InChIKey VFJXEDRWXXFXMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.8244

PSA 52.99

MR 43.1778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.59445

PM7_Total_Energy_ev -2124.77351

PM7_Electronic_Energy_ev -10614.2145

PM7_Dipole_Debye 2.47258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 198.65

PM7_COSMO_Volue_cubic_ang 200.35

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 2.345941427021161

OPENEYE_Name 4-[(2~{R},3~{R})-3-(hydroxymethyl)oxiran-2-yl]phenol

SMILES c1cc(ccc1C2C(O2)CO)O

Canonical_SMILES OC[C@H]1O[C@@H]1c1ccc(cc1)O

InChI 1/C9H10O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/h1-4,8-11H,5H2

InChI_3D 1S/C9H10O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/h1-4,8-11H,5H2/t8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,5,6,8,7,12,11,10/E:(1,2)(3,4)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s11;s12;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;;1,0,0;1.9399,.3413,0;.5,.8682,0;-3.7695,1.3689,0;2.8799,.6827,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-4.1523,1.0472,0;2.9671,1.175,0;

Duplicates ChEBI193720_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	VFJXEDRWXXFXMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.8244
PSA	52.99
MR	43.1778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.59445
PM7_Total_Energy_ev	-2124.77351
PM7_Electronic_Energy_ev	-10614.2145
PM7_Dipole_Debye	2.47258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	198.65
PM7_COSMO_Volue_cubic_ang	200.35
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	2.345941427021161
OPENEYE_Name	4-[(2~{R},3~{R})-3-(hydroxymethyl)oxiran-2-yl]phenol
SMILES	c1cc(ccc1C2C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H]1c1ccc(cc1)O
InChI	1/C9H10O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/h1-4,8-11H,5H2
InChI_3D	1S/C9H10O3/c10-5-8-9(12-8)6-1-3-7(11)4-2-6/h1-4,8-11H,5H2/t8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,5,6,8,7,12,11,10/E:(1,2)(3,4)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s11;s12;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;;1,0,0;1.9399,.3413,0;.5,.8682,0;-3.7695,1.3689,0;2.8799,.6827,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-4.1523,1.0472,0;2.9671,1.175,0;
Duplicates	ChEBI193720_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193720_s0.sdf