CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27819 (7851)

Formula C₈H₇NO₅

MW 197.15

InChIKey NABDJFSYSZIMMH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.9511

PSA 83.91

MR 45.9358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.82027

PM7_Total_Energy_ev -2737.7859

PM7_Electronic_Energy_ev -14239.65996

PM7_Dipole_Debye 2.90638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 206.14

PM7_COSMO_Volue_cubic_ang 211.01

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -5.6905

PM7_Electronigativity_ev 5.6905

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 3.4459710811961264

OPENEYE_Name (2~{R},3~{Z},5~{R})-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES C1(=CC=O)C(N2C(=O)CC2O1)C(=O)O

Canonical_SMILES O=C/C=C/1O[C@H]2N([C@H]1C(=O)O)C(=O)C2

InChI 1/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

AuxInfo 1/1/N:3,4,6,1,2,8,7,5,9,11,10,12,14,13/E:(12,13)/F:3,4,6,1,2,8,7,5,9,11,10,14,12,13/rA:21cCCCCCCCCNOOOOOHHHHHHH/rB:;w1;s3;;s2;s1s5;s6;s2s7s8;d2;d4;d5;s1s8;s5;s3;s4;s6;s6;s7;s8;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;4.0393,.3656,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;3.5394,1.2317,0;2.1318,-3.0319,0;1.9514,.3089,0;.5497,-2.3271,0;3.7891,-.9334,0;4.5393,.3656,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;.3462,-2.7839,0;

Duplicates ChEBI27819

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.sdf

Formula	C₈H₇NO₅
MW	197.15
InChIKey	NABDJFSYSZIMMH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.9511
PSA	83.91
MR	45.9358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.82027
PM7_Total_Energy_ev	-2737.7859
PM7_Electronic_Energy_ev	-14239.65996
PM7_Dipole_Debye	2.90638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	206.14
PM7_COSMO_Volue_cubic_ang	211.01
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-5.6905
PM7_Electronigativity_ev	5.6905
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	3.4459710811961264
OPENEYE_Name	(2~{R},3~{Z},5~{R})-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=CC=O)C(N2C(=O)CC2O1)C(=O)O
Canonical_SMILES	O=C/C=C/1O[C@H]2N([C@H]1C(=O)O)C(=O)C2
InChI	1/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
AuxInfo	1/1/N:3,4,6,1,2,8,7,5,9,11,10,12,14,13/E:(12,13)/F:3,4,6,1,2,8,7,5,9,11,10,14,12,13/rA:21cCCCCCCCCNOOOOOHHHHHHH/rB:;w1;s3;;s2;s1s5;s6;s2s7s8;d2;d4;d5;s1s8;s5;s3;s4;s6;s6;s7;s8;s14;/rC:2.5392,-.5002,0;0,-1.0001,0;3.5392,-.5003,0;4.0393,.3656,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;3.5394,1.2317,0;2.1318,-3.0319,0;1.9514,.3089,0;.5497,-2.3271,0;3.7891,-.9334,0;4.5393,.3656,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;.3462,-2.7839,0;
Duplicates	ChEBI27819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27819.sdf