CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183453_t0 (98263)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey ILXJZPXGWURHNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 1.902

PSA 51.05

MR 53.6135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.7297

PM7_Total_Energy_ev -2473.76107

PM7_Electronic_Energy_ev -14104.38644

PM7_Dipole_Debye 1.21692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 230.77

PM7_COSMO_Volue_cubic_ang 237.7

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.2505

PM7_Electronigativity_ev 4.2505

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.138330009468576

OPENEYE_Name 1-(3,4-dimethoxyphenyl)ethanone oxime

SMILES c1cc(c(cc1C(=NO)C)OC)OC

Canonical_SMILES O/N=C(c1ccc(c(c1)OC)OC)/C

InChI 1/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-6,12H,1-3H3

InChI_3D 1S/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-6,12H,1-3H3/b11-7-

AuxInfo 1/0/N:8,9,10,1,2,3,7,4,5,6,11,12,13,14/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;w7;s11;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;.866,3.5104,0;2.5995,.495,0;3.4648,-.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.8982,.2431,0;

Duplicates ChEBI183453_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	ILXJZPXGWURHNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	1.902
PSA	51.05
MR	53.6135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.7297
PM7_Total_Energy_ev	-2473.76107
PM7_Electronic_Energy_ev	-14104.38644
PM7_Dipole_Debye	1.21692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	230.77
PM7_COSMO_Volue_cubic_ang	237.7
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.2505
PM7_Electronigativity_ev	4.2505
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.138330009468576
OPENEYE_Name	1-(3,4-dimethoxyphenyl)ethanone oxime
SMILES	c1cc(c(cc1C(=NO)C)OC)OC
Canonical_SMILES	O/N=C(c1ccc(c(c1)OC)OC)/C
InChI	1/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-6,12H,1-3H3
InChI_3D	1S/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-6,12H,1-3H3/b11-7-
AuxInfo	1/0/N:8,9,10,1,2,3,7,4,5,6,11,12,13,14/rA:27nCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;w7;s11;s5s9;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.3886,3.3732,0;.866,3.5104,0;2.5995,.495,0;3.4648,-.0063,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.8982,.2431,0;
Duplicates	ChEBI183453_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t0.sdf