CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16253_t1 (5492)

Formula C₇H₇NO₅

MW 185.14

InChIKey ODNPRIUASPYCTB-SQLXOQPONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.2208

PSA 104.03

MR 43.1916

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.46079

PM7_Total_Energy_ev -2618.50203

PM7_Electronic_Energy_ev -12705.04875

PM7_Dipole_Debye 7.43083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.8

PM7_LUMO_Energy_ev 6.608

PM7_COSMO_Area_square_ang 200.99

PM7_COSMO_Volue_cubic_ang 208.59

PM7_Electron_Affinity_ev -6.608

PM7_Ionization_Energy_ev 1.8

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev 2.404

PM7_Electronigativity_ev -2.404

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 0.6873472882968601

OPENEYE_Name (2~{S})-2-[(~{E})-acetyliminomethyl]butanedioate

SMILES C(=NC(=O)C)C(C(=O)[O-])CC(=O)[O-]

Canonical_SMILES CC(=O)/N=C/[C@@H](C(=O)O)CC(=O)O

InChI 1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/p-2/fC7H7NO5/q-2

InChI_3D 1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/b8-3+/t5-/m0/s1

AuxInfo 1/1/N:6,7,1,4,2,5,3,8,10,11,13,9,12/E:(10,11)(12,13)/F:m/E:m/rA:20cCCCCCCCNOOOO-O-HHHHHHH/rB:s1;s2;;;s4;s2s5;w1s4;d3;d4;d5;s3;s5;s1;s2;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;-2.2321,.134,0;1,1.7321,0;-1.366,-.366,0;-.5,.866,0;.366,-2.366,0;-.5,2.5981,0;-2.2321,1.134,0;1.2321,-.866,0;-3.0981,-.366,0;.5,0,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.616,-.799,0;-1.116,.067,0;

Duplicates ChEBI16253_t1;ChEBI57698_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.sdf

Formula	C₇H₇NO₅
MW	185.14
InChIKey	ODNPRIUASPYCTB-SQLXOQPONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.2208
PSA	104.03
MR	43.1916
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.46079
PM7_Total_Energy_ev	-2618.50203
PM7_Electronic_Energy_ev	-12705.04875
PM7_Dipole_Debye	7.43083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.8
PM7_LUMO_Energy_ev	6.608
PM7_COSMO_Area_square_ang	200.99
PM7_COSMO_Volue_cubic_ang	208.59
PM7_Electron_Affinity_ev	-6.608
PM7_Ionization_Energy_ev	1.8
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	2.404
PM7_Electronigativity_ev	-2.404
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	0.6873472882968601
OPENEYE_Name	(2~{S})-2-[(~{E})-acetyliminomethyl]butanedioate
SMILES	C(=NC(=O)C)C(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	CC(=O)/N=C/[C@@H](C(=O)O)CC(=O)O
InChI	1/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/p-2/fC7H7NO5/q-2
InChI_3D	1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/b8-3+/t5-/m0/s1
AuxInfo	1/1/N:6,7,1,4,2,5,3,8,10,11,13,9,12/E:(10,11)(12,13)/F:m/E:m/rA:20cCCCCCCCNOOOO-O-HHHHHHH/rB:s1;s2;;;s4;s2s5;w1s4;d3;d4;d5;s3;s5;s1;s2;s6;s6;s6;s7;s7;/rC:;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;-2.2321,.134,0;1,1.7321,0;-1.366,-.366,0;-.5,.866,0;.366,-2.366,0;-.5,2.5981,0;-2.2321,1.134,0;1.2321,-.866,0;-3.0981,-.366,0;.5,0,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.616,-.799,0;-1.116,.067,0;
Duplicates	ChEBI16253_t1;ChEBI57698_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16253_t1.sdf