CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27483_p0_t1 (7632)

Formula C₉H₇NO₅

MW 209.16

InChIKey WTUBEABZYGDPKT-TWEDQZFYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -0.6801

PSA 104.03

MR 53.5436

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.64658

PM7_Total_Energy_ev -2862.99334

PM7_Electronic_Energy_ev -14674.44812

PM7_Dipole_Debye 15.20347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.185

PM7_LUMO_Energy_ev 5.048

PM7_COSMO_Area_square_ang 224.43

PM7_COSMO_Volue_cubic_ang 232.24

PM7_Electron_Affinity_ev -5.048

PM7_Ionization_Energy_ev 2.185

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev 1.4315

PM7_Electronigativity_ev -1.4315

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 0.2833115235725149

OPENEYE_Name (2~{S})-4-(2-oxoethyl)-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=O

Canonical_SMILES O=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O

InChI 1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h2-3,7H,1,4H2,(H,12,13)(H,14,15)/p-2/fC9H7NO5/q-2

InChI_3D 1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h2-3,7H,1,4H2,(H,12,13)(H,14,15)/t7-/m0/s1

AuxInfo 1/1/N:9,4,1,7,2,3,8,5,6,10,13,11,14,12,15/E:(12,13)(14,15)/F:m/E:m/rA:22cCCCCCCCCCNO-O-OOOHHHHHHH/rB:d1;s1;;s3;;s2;s6s7;s2s4;d3s8;s5;s6;d4;d5;d6;s1;s4;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-2.5995,1.4976,0;.5734,3.2096,0;-.866,-2.5,0;-1.7379,3.0001,0;2.1987,2.6108,0;-1.3001,.2469,0;.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI27483_p0_t1;ChEBI27483_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.sdf

Formula	C₉H₇NO₅
MW	209.16
InChIKey	WTUBEABZYGDPKT-TWEDQZFYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-0.6801
PSA	104.03
MR	53.5436
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.64658
PM7_Total_Energy_ev	-2862.99334
PM7_Electronic_Energy_ev	-14674.44812
PM7_Dipole_Debye	15.20347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.185
PM7_LUMO_Energy_ev	5.048
PM7_COSMO_Area_square_ang	224.43
PM7_COSMO_Volue_cubic_ang	232.24
PM7_Electron_Affinity_ev	-5.048
PM7_Ionization_Energy_ev	2.185
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	1.4315
PM7_Electronigativity_ev	-1.4315
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	0.2833115235725149
OPENEYE_Name	(2~{S})-4-(2-oxoethyl)-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=O
Canonical_SMILES	O=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
InChI	1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h2-3,7H,1,4H2,(H,12,13)(H,14,15)/p-2/fC9H7NO5/q-2
InChI_3D	1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h2-3,7H,1,4H2,(H,12,13)(H,14,15)/t7-/m0/s1
AuxInfo	1/1/N:9,4,1,7,2,3,8,5,6,10,13,11,14,12,15/E:(12,13)(14,15)/F:m/E:m/rA:22cCCCCCCCCCNO-O-OOOHHHHHHH/rB:d1;s1;;s3;;s2;s6s7;s2s4;d3s8;s5;s6;d4;d5;d6;s1;s4;s7;s7;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-2.5995,1.4976,0;.5734,3.2096,0;-.866,-2.5,0;-1.7379,3.0001,0;2.1987,2.6108,0;-1.3001,.2469,0;.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI27483_p0_t1;ChEBI27483_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p0_t1.sdf