CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193978_s0 (107315)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey UCJODLFJINHIOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.334

PSA 38.83

MR 46.685

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.40079

PM7_Total_Energy_ev -2246.89679

PM7_Electronic_Energy_ev -11533.22795

PM7_Dipole_Debye 3.23366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 212.97

PM7_COSMO_Volue_cubic_ang 216.96

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.374219178457826

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

SMILES c1cc(ccc1C2C(O2)C=O)OC

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

InChI 1/C10H10O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-6,9-10H,1H3

InChI_3D 1S/C10H10O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-6,9-10H,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,7,5,6,9,8,11,13,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;s8s9;s6s10;s1;s2;s3;s4;s7;s8;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;1.9399,.3413,0;;1,0,0;-4.5351,.7256,0;2.7055,-.302,0;.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;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;

Duplicates ChEBI193978_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	UCJODLFJINHIOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.334
PSA	38.83
MR	46.685
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.40079
PM7_Total_Energy_ev	-2246.89679
PM7_Electronic_Energy_ev	-11533.22795
PM7_Dipole_Debye	3.23366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	212.97
PM7_COSMO_Volue_cubic_ang	216.96
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.374219178457826
OPENEYE_Name	(2~{S},3~{R})-3-(4-methoxyphenyl)oxirane-2-carbaldehyde
SMILES	c1cc(ccc1C2C(O2)C=O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1O[C@@H]1C=O
InChI	1/C10H10O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-6,9-10H,1H3
InChI_3D	1S/C10H10O3/c1-12-8-4-2-7(3-5-8)10-9(6-11)13-10/h2-6,9-10H,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,7,5,6,9,8,11,13,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;s8s9;s6s10;s1;s2;s3;s4;s7;s8;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;1.9399,.3413,0;;1,0,0;-4.5351,.7256,0;2.7055,-.302,0;.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;2.0271,.8337,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;
Duplicates	ChEBI193978_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193978_s0.sdf