CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193698_s0 (107009)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey OOVMGEIJRNCQGB-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 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.7155

PSA 29.6

MR 45.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.00791

PM7_Total_Energy_ev -1952.06509

PM7_Electronic_Energy_ev -10217.96474

PM7_Dipole_Debye 1.60198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 196.09

PM7_COSMO_Volue_cubic_ang 205.99

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 2.551257050952136

OPENEYE_Name (2~{S},3~{R})-2-methyl-3-phenyl-oxirane-2-carbaldehyde

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

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

InChI 1/C10H10O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-7,9H,1H3

InChI_3D 1S/C10H10O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-7,9H,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s8s9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;/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;1.1733,-.9849,0;;1,0,0;2.6449,.5973,0;.407,-1.6274,0;.5,.8682,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;1.6431,-1.1561,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;

Duplicates ChEBI193698_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	OOVMGEIJRNCQGB-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	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.7155
PSA	29.6
MR	45.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.00791
PM7_Total_Energy_ev	-1952.06509
PM7_Electronic_Energy_ev	-10217.96474
PM7_Dipole_Debye	1.60198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	196.09
PM7_COSMO_Volue_cubic_ang	205.99
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	2.551257050952136
OPENEYE_Name	(2~{S},3~{R})-2-methyl-3-phenyl-oxirane-2-carbaldehyde
SMILES	c1ccc(cc1)C2C(O2)(C=O)C
Canonical_SMILES	O=C[C@@]1(C)O[C@@H]1c1ccccc1
InChI	1/C10H10O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI_3D	1S/C10H10O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-7,9H,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s8s9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;/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;1.1733,-.9849,0;;1,0,0;2.6449,.5973,0;.407,-1.6274,0;.5,.8682,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;1.6431,-1.1561,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;
Duplicates	ChEBI193698_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193698_s0.sdf