CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34017_p7 (10606)

Formula C₈H₉N₂O₅

MW 213.17

InChIKey JDNMYUBSFDGCSX-LFEAVGGQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5

logP -1.0812

PSA 128.27

MR 48.7452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.04455

PM7_Total_Energy_ev -2953.90427

PM7_Electronic_Energy_ev -16213.27887

PM7_Dipole_Debye 4.71617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.318

PM7_LUMO_Energy_ev 2.85

PM7_COSMO_Area_square_ang 216.1

PM7_COSMO_Volue_cubic_ang 231.37

PM7_Electron_Affinity_ev -2.85

PM7_Ionization_Energy_ev 6.318

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -1.734

PM7_Electronigativity_ev 1.734

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 0.32796204188481676

OPENEYE_Name 4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-5-methyl-isoxazole-3-carboxylate

SMILES c1(c(noc1C)C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1c(C)onc1C(=O)O

InChI 1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/fC8H9N2O5/h9H/q-1

InChI_3D 1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p+1/t5-/m0/s1

AuxInfo 1/1/N:6,7,3,1,8,2,5,4,10,9,12,15,11,14,13/E:(11,12)(13,14)/F:m/E:m/rA:24cCCCCCCCCNN+OOOO-O-HHHHHHHHH/rB:s1;d1;s2;;s3;s1;s5s7;d2;s8;d4;d5;s3s9;s4;s5;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-2.4276,-1.6338,0;-1.2577,1.2604,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;1.3133,.9518,0;-2.2082,-3.0309,0;1.1805,-1.7228,0;-2.3217,-.6394,0;.5008,1.5426,0;2.583,-.7064,0;-3.3417,-2.0394,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.6264,-1.7089,0;-1.4346,-1.12,0;-1.2152,-2.5171,0;-1.8041,-3.3253,0;-2.6123,-2.7365,0;-2.5026,-3.435,0;

Duplicates ChEBI34017_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.sdf

Formula	C₈H₉N₂O₅
MW	213.17
InChIKey	JDNMYUBSFDGCSX-LFEAVGGQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5
logP	-1.0812
PSA	128.27
MR	48.7452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.04455
PM7_Total_Energy_ev	-2953.90427
PM7_Electronic_Energy_ev	-16213.27887
PM7_Dipole_Debye	4.71617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.318
PM7_LUMO_Energy_ev	2.85
PM7_COSMO_Area_square_ang	216.1
PM7_COSMO_Volue_cubic_ang	231.37
PM7_Electron_Affinity_ev	-2.85
PM7_Ionization_Energy_ev	6.318
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-1.734
PM7_Electronigativity_ev	1.734
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	0.32796204188481676
OPENEYE_Name	4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-5-methyl-isoxazole-3-carboxylate
SMILES	c1(c(noc1C)C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1c(C)onc1C(=O)O
InChI	1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/fC8H9N2O5/h9H/q-1
InChI_3D	1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p+1/t5-/m0/s1
AuxInfo	1/1/N:6,7,3,1,8,2,5,4,10,9,12,15,11,14,13/E:(11,12)(13,14)/F:m/E:m/rA:24cCCCCCCCCNN+OOOO-O-HHHHHHHHH/rB:s1;d1;s2;;s3;s1;s5s7;d2;s8;d4;d5;s3s9;s4;s5;s6;s6;s6;s7;s7;s8;s10;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-2.4276,-1.6338,0;-1.2577,1.2604,0;-1.0305,-1.4144,0;-1.6193,-2.2227,0;1.3133,.9518,0;-2.2082,-3.0309,0;1.1805,-1.7228,0;-2.3217,-.6394,0;.5008,1.5426,0;2.583,-.7064,0;-3.3417,-2.0394,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.6264,-1.7089,0;-1.4346,-1.12,0;-1.2152,-2.5171,0;-1.8041,-3.3253,0;-2.6123,-2.7365,0;-2.5026,-3.435,0;
Duplicates	ChEBI34017_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34017_p7.sdf