CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193345_s0 (106694)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey BBFNHPCLQITQGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.5073

PSA 32.76

MR 45.9618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.23919

PM7_Total_Energy_ev -1979.47493

PM7_Electronic_Energy_ev -10552.13855

PM7_Dipole_Debye 3.1605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 205.97

PM7_COSMO_Volue_cubic_ang 212.48

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 2.4535082839026385

OPENEYE_Name (1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethanol

SMILES c1ccc(cc1)C2C(O2)C(C)O

Canonical_SMILES C[C@@H]([C@H]1O[C@@H]1c1ccccc1)O

InChI 1/C10H12O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-7,9-11H,1H3

InChI_3D 1S/C10H12O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+,10+/m0/s1

AuxInfo 1/0/N:9,1,2,3,4,5,10,6,8,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s8s9;s7s8;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s9;s10;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;.5,.8682,0;2.2813,-.5986,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;3.0505,.2127,0;3.3498,.8534,0;2.7092,1.1527,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI193345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	BBFNHPCLQITQGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.5073
PSA	32.76
MR	45.9618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.23919
PM7_Total_Energy_ev	-1979.47493
PM7_Electronic_Energy_ev	-10552.13855
PM7_Dipole_Debye	3.1605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	205.97
PM7_COSMO_Volue_cubic_ang	212.48
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	2.4535082839026385
OPENEYE_Name	(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethanol
SMILES	c1ccc(cc1)C2C(O2)C(C)O
Canonical_SMILES	C[C@@H]([C@H]1O[C@@H]1c1ccccc1)O
InChI	1/C10H12O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChI_3D	1S/C10H12O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+,10+/m0/s1
AuxInfo	1/0/N:9,1,2,3,4,5,10,6,8,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s8s9;s7s8;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s9;s10;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;.5,.8682,0;2.2813,-.5986,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;3.0505,.2127,0;3.3498,.8534,0;2.7092,1.1527,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI193345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193345_s0.sdf