CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185736_t1 (100335)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey MWPRPRHGKOKWKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.8029

PSA 55.73

MR 45.74

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.91846

PM7_Total_Energy_ev -2230.00654

PM7_Electronic_Energy_ev -11899.61771

PM7_Dipole_Debye 1.47612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 209.59

PM7_COSMO_Volue_cubic_ang 220.95

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.6985

PM7_Electronigativity_ev 5.6985

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 3.485338869807878

OPENEYE_Name methyl (2~{Z})-2-(3-methylbutanoylimino)acetate

SMILES C(C(C)C)C(=O)N=CC(=O)OC

Canonical_SMILES COC(=O)/C=NC(=O)CC(C)C

InChI 1/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h5-6H,4H2,1-3H3

InChI_3D 1S/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h5-6H,4H2,1-3H3/b9-5-

AuxInfo 1/0/N:5,6,7,1,8,2,3,4,9,10,11,12/E:(1,2)/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;;s4;s3w8;d3;d4;s4s7;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-1,0,0;1,0,0;3,-1.7321,0;-1,-1,0;-1,1,0;4.5,-2.5981,0;2.5,-.866,0;1.5,-.866,0;1.5,.866,0;2.5,-2.5981,0;4,-1.7321,0;0,-.5,0;0,.5,0;-1.5,0,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;4.067,-2.8481,0;4.933,-2.3481,0;4.75,-3.0311,0;2.75,-.433,0;

Duplicates ChEBI185736_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	MWPRPRHGKOKWKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.8029
PSA	55.73
MR	45.74
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.91846
PM7_Total_Energy_ev	-2230.00654
PM7_Electronic_Energy_ev	-11899.61771
PM7_Dipole_Debye	1.47612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	209.59
PM7_COSMO_Volue_cubic_ang	220.95
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.6985
PM7_Electronigativity_ev	5.6985
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	3.485338869807878
OPENEYE_Name	methyl (2~{Z})-2-(3-methylbutanoylimino)acetate
SMILES	C(C(C)C)C(=O)N=CC(=O)OC
Canonical_SMILES	COC(=O)/C=NC(=O)CC(C)C
InChI	1/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h5-6H,4H2,1-3H3
InChI_3D	1S/C8H13NO3/c1-6(2)4-7(10)9-5-8(11)12-3/h5-6H,4H2,1-3H3/b9-5-
AuxInfo	1/0/N:5,6,7,1,8,2,3,4,9,10,11,12/E:(1,2)/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:s1;s1;;s2;s2;;s4;s3w8;d3;d4;s4s7;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;-1,0,0;1,0,0;3,-1.7321,0;-1,-1,0;-1,1,0;4.5,-2.5981,0;2.5,-.866,0;1.5,-.866,0;1.5,.866,0;2.5,-2.5981,0;4,-1.7321,0;0,-.5,0;0,.5,0;-1.5,0,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;4.067,-2.8481,0;4.933,-2.3481,0;4.75,-3.0311,0;2.75,-.433,0;
Duplicates	ChEBI185736_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185736_t1.sdf