CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15423_p7 (4944)

Formula C₈H₁₀N₂O₄

MW 198.18

InChIKey GQHALSXZONOXGJ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -1.9081

PSA 94.48

MR 49.7009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.96794

PM7_Total_Energy_ev -2668.26833

PM7_Electronic_Energy_ev -15162.2915

PM7_Dipole_Debye 11.64256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 203.01

PM7_COSMO_Volue_cubic_ang 215.74

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.7602621236497358

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

SMILES C1(=CC[NH3+])C(N2C(=O)CC2O1)C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1N2[C@@H](O/C/1=C/C[NH3+])CC2=O

InChI 1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/f/h9H

InChI_3D 1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/p+1/b4-1-/t6-,7-/m0/s1

AuxInfo 1/1/N:3,8,5,1,2,7,6,4,10,9,11,12,14,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCNN+OOOO-HHHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;s8;d2;d4;s1s7;s4;s3;s5;s5;s6;s7;s8;s8;s10;s10;s10;/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;4.5394,1.2316,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.4723,.1156,0;3.6063,.6157,0;4.9724,.9816,0;4.1064,1.4817,0;4.7895,1.6646,0;

Duplicates ChEBI15423_p7;ChEBI57300

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.sdf

Formula	C₈H₁₀N₂O₄
MW	198.18
InChIKey	GQHALSXZONOXGJ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-1.9081
PSA	94.48
MR	49.7009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.96794
PM7_Total_Energy_ev	-2668.26833
PM7_Electronic_Energy_ev	-15162.2915
PM7_Dipole_Debye	11.64256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	203.01
PM7_COSMO_Volue_cubic_ang	215.74
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.7602621236497358
OPENEYE_Name	(2~{S},5~{S})-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=CC[NH3+])C(N2C(=O)CC2O1)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1N2[C@@H](O/C/1=C/C[NH3+])CC2=O
InChI	1/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/f/h9H
InChI_3D	1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/p+1/b4-1-/t6-,7-/m0/s1
AuxInfo	1/1/N:3,8,5,1,2,7,6,4,10,9,11,12,14,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCNN+OOOO-HHHHHHHHHH/rB:;w1;;s2;s1s4;s5;s3;s2s6s7;s8;d2;d4;s1s7;s4;s3;s5;s5;s6;s7;s8;s8;s10;s10;s10;/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;4.5394,1.2316,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;2.1318,-3.0319,0;3.7891,-.9334,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.4723,.1156,0;3.6063,.6157,0;4.9724,.9816,0;4.1064,1.4817,0;4.7895,1.6646,0;
Duplicates	ChEBI15423_p7;ChEBI57300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15423_p7.sdf