CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193718_s0 (107028)

Formula C₉H₁₀O₃

MW 166.18

InChIKey UWFOMOXAVOCBPE-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 -71.49991

PM7_Total_Energy_ev -2124.71563

PM7_Electronic_Energy_ev -10841.98042

PM7_Dipole_Debye 1.08564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 196.15

PM7_COSMO_Volue_cubic_ang 199.01

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.394228246611281

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

SMILES c1ccc(c(c1)C2C(O2)CO)O

Canonical_SMILES OC[C@H]1O[C@@H]1c1ccccc1O

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

InChI_3D 1S/C9H10O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/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/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s11;s12;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;;1,0,0;1.9399,.3413,0;.5,.8682,0;-.3486,1.9772,0;2.8799,.6827,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-.4372,2.4693,0;2.9671,1.175,0;

Duplicates ChEBI193718_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	UWFOMOXAVOCBPE-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	-71.49991
PM7_Total_Energy_ev	-2124.71563
PM7_Electronic_Energy_ev	-10841.98042
PM7_Dipole_Debye	1.08564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	196.15
PM7_COSMO_Volue_cubic_ang	199.01
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.394228246611281
OPENEYE_Name	2-[(2~{R},3~{R})-3-(hydroxymethyl)oxiran-2-yl]phenol
SMILES	c1ccc(c(c1)C2C(O2)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H]1c1ccccc1O
InChI	1/C9H10O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/h1-4,8-11H,5H2
InChI_3D	1S/C9H10O3/c10-5-8-9(12-8)6-3-1-2-4-7(6)11/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/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s8;s9;s9;s11;s12;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;;1,0,0;1.9399,.3413,0;.5,.8682,0;-.3486,1.9772,0;2.8799,.6827,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-.4372,2.4693,0;2.9671,1.175,0;
Duplicates	ChEBI193718_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193718_s0.sdf