CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193678_s0 (106990)

Formula C₉H₁₀O₂

MW 150.18

InChIKey PVALSANGMFRTQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

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 0.8

logP 1.1188

PSA 32.76

MR 41.1548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.27285

PM7_Total_Energy_ev -1829.35086

PM7_Electronic_Energy_ev -9093.48309

PM7_Dipole_Debye 1.31052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 188.57

PM7_COSMO_Volue_cubic_ang 189.22

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.3728096320899335

OPENEYE_Name [(2~{R},3~{R})-3-phenyloxiran-2-yl]methanol

SMILES c1ccc(cc1)C2C(O2)CO

Canonical_SMILES OC[C@H]1O[C@@H]1c1ccccc1

InChI 1/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2

InChI_3D 1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,9,6,8,7,11,10/E:(2,3)(4,5)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s8;s9;s9;s11;/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;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-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;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;

Duplicates ChEBI193678_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	PVALSANGMFRTQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
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	0.8
logP	1.1188
PSA	32.76
MR	41.1548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.27285
PM7_Total_Energy_ev	-1829.35086
PM7_Electronic_Energy_ev	-9093.48309
PM7_Dipole_Debye	1.31052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	188.57
PM7_COSMO_Volue_cubic_ang	189.22
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.3728096320899335
OPENEYE_Name	[(2~{R},3~{R})-3-phenyloxiran-2-yl]methanol
SMILES	c1ccc(cc1)C2C(O2)CO
Canonical_SMILES	OC[C@H]1O[C@@H]1c1ccccc1
InChI	1/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2
InChI_3D	1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,9,6,8,7,11,10/E:(2,3)(4,5)/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s8;s9;s9;s11;/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;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-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;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;
Duplicates	ChEBI193678_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193678_s0.sdf