CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193734_s0 (107046)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey WWEWCYHYHOYFKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.1274

PSA 41.99

MR 47.6468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.23331

PM7_Total_Energy_ev -2274.27714

PM7_Electronic_Energy_ev -12052.77125

PM7_Dipole_Debye 0.90132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 218.26

PM7_COSMO_Volue_cubic_ang 223.01

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.160304275052135

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

SMILES c1cc(ccc1C2C(O2)CO)OC

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

InChI 1/C10H12O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-5,9-11H,6H2,1H3

InChI_3D 1S/C10H12O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-5,9-11H,6H2,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:9,1,2,3,4,10,5,6,8,7,12,13,11/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s8;s7s8;s10;s6s9;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;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;-4.5351,.7256,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-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;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;

Duplicates ChEBI193734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	WWEWCYHYHOYFKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.1274
PSA	41.99
MR	47.6468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.23331
PM7_Total_Energy_ev	-2274.27714
PM7_Electronic_Energy_ev	-12052.77125
PM7_Dipole_Debye	0.90132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	218.26
PM7_COSMO_Volue_cubic_ang	223.01
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.160304275052135
OPENEYE_Name	[(2~{R},3~{R})-3-(4-methoxyphenyl)oxiran-2-yl]methanol
SMILES	c1cc(ccc1C2C(O2)CO)OC
Canonical_SMILES	OC[C@H]1O[C@@H]1c1ccc(cc1)OC
InChI	1/C10H12O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-5,9-11H,6H2,1H3
InChI_3D	1S/C10H12O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-5,9-11H,6H2,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:9,1,2,3,4,10,5,6,8,7,12,13,11/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s8;s7s8;s10;s6s9;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;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;-4.5351,.7256,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-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;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;
Duplicates	ChEBI193734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193734_s0.sdf