CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180395_s0 (96248)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey YUWWNQUBHDXKMT-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 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.155

PSA 21.76

MR 46.485

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.60804

PM7_Total_Energy_ev -1979.27598

PM7_Electronic_Energy_ev -10464.17187

PM7_Dipole_Debye 0.86682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 208.17

PM7_COSMO_Volue_cubic_ang 210.25

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.177472913455186

OPENEYE_Name (2~{R},3~{R})-2-(4-methoxyphenyl)-3-methyl-oxirane

SMILES c1cc(ccc1C2C(O2)C)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1O[C@@H]1C

InChI 1/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3

InChI_3D 1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-,10+/m1/s1

AuxInfo 1/0/N:9,10,1,2,3,4,8,5,6,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;s7s8;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/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;2.6449,.5973,0;-4.5351,.7256,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;

Duplicates ChEBI180395_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	YUWWNQUBHDXKMT-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	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.155
PSA	21.76
MR	46.485
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.60804
PM7_Total_Energy_ev	-1979.27598
PM7_Electronic_Energy_ev	-10464.17187
PM7_Dipole_Debye	0.86682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	208.17
PM7_COSMO_Volue_cubic_ang	210.25
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.177472913455186
OPENEYE_Name	(2~{R},3~{R})-2-(4-methoxyphenyl)-3-methyl-oxirane
SMILES	c1cc(ccc1C2C(O2)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1O[C@@H]1C
InChI	1/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
InChI_3D	1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-,10+/m1/s1
AuxInfo	1/0/N:9,10,1,2,3,4,8,5,6,7,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;s7s8;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/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;2.6449,.5973,0;-4.5351,.7256,0;.5,.8682,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;
Duplicates	ChEBI180395_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180395_s0.sdf