CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29607_p7 (8731)

Formula C₈H₈NO₅

MW 198.15

InChIKey HZZVJAQRINQKSD-DZORCALUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -1.1577

PSA 87.07

MR 46.8976

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.85781

PM7_Total_Energy_ev -2753.77365

PM7_Electronic_Energy_ev -14803.68773

PM7_Dipole_Debye 9.7667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.418

PM7_LUMO_Energy_ev 3.479

PM7_COSMO_Area_square_ang 200.14

PM7_COSMO_Volue_cubic_ang 209.78

PM7_Electron_Affinity_ev -3.479

PM7_Ionization_Energy_ev 5.418

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -0.9695

PM7_Electronigativity_ev 0.9695

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 0.1056457513768686

OPENEYE_Name (2~{R},3~{E},5~{R})-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES C1(=CCO)C(N2C(=O)CC2O1)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1N2[C@H](O/C/1=C/CO)CC2=O

InChI 1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/fC8H8NO5/q-1

InChI_3D 1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1+/t6-,7-/m1/s1

AuxInfo 1/1/N:3,8,5,1,2,7,6,4,9,14,10,11,13,12/E:(12,13)/F:m/E:m/rA:22cCCCCCCCCNOOOO-OHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;d2;d4;s1s7;s4;s8;s3;s5;s5;s6;s7;s8;s8;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;4.0393,.3656,0;1,-1.0001,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;4.5394,1.2316,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;3.6063,.6157,0;4.4723,.1156,0;4.2895,1.6646,0;

Duplicates ChEBI29607_p7;ChEBI85264_m1;ChEBI94565_p7;ChEBI487869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.sdf

Formula	C₈H₈NO₅
MW	198.15
InChIKey	HZZVJAQRINQKSD-DZORCALUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-1.1577
PSA	87.07
MR	46.8976
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.85781
PM7_Total_Energy_ev	-2753.77365
PM7_Electronic_Energy_ev	-14803.68773
PM7_Dipole_Debye	9.7667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.418
PM7_LUMO_Energy_ev	3.479
PM7_COSMO_Area_square_ang	200.14
PM7_COSMO_Volue_cubic_ang	209.78
PM7_Electron_Affinity_ev	-3.479
PM7_Ionization_Energy_ev	5.418
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-0.9695
PM7_Electronigativity_ev	0.9695
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	0.1056457513768686
OPENEYE_Name	(2~{R},3~{E},5~{R})-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=CCO)C(N2C(=O)CC2O1)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1N2[C@H](O/C/1=C/CO)CC2=O
InChI	1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/fC8H8NO5/q-1
InChI_3D	1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1+/t6-,7-/m1/s1
AuxInfo	1/1/N:3,8,5,1,2,7,6,4,9,14,10,11,13,12/E:(12,13)/F:m/E:m/rA:22cCCCCCCCCNOOOO-OHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;d2;d4;s1s7;s4;s8;s3;s5;s5;s6;s7;s8;s8;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;4.0393,.3656,0;1,-1.0001,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;4.5394,1.2316,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;3.6063,.6157,0;4.4723,.1156,0;4.2895,1.6646,0;
Duplicates	ChEBI29607_p7;ChEBI85264_m1;ChEBI94565_p7;ChEBI487869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29607_p7.sdf