CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49081_s0_p7_t0 (14173)

Formula C₁₄H₁₃N₂O₈

MW 337.27

InChIKey UMYDVEVERVKIFT-LCFTWEBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.6

logP -1.9058

PSA 190.29

MR 81.5959

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.51007

PM7_Total_Energy_ev -4630.44723

PM7_Electronic_Energy_ev -32084.79494

PM7_Dipole_Debye 14.8158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.543

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 311.43

PM7_COSMO_Volue_cubic_ang 353.2

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 6.543

PM7_Energy_Gap_ev 5.612

PM7_Global_Hardness_ev 2.806

PM7_Global_Softness_ev 0.3563791874554526

PM7_Chemical_Potential_ev -3.737

PM7_Electronigativity_ev 3.737

PM7_Back_Donation_Energy_ev -0.7015

PM7_Electrophilicity_ev 2.4884477904490376

OPENEYE_Name (2~{S},4~{S})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]-7,8-dioxo-1,2,3,4-tetrahydroquinolin-1-ium-2,4-dicarboxylate

SMILES C1=C(C(=O)C(=O)C2=C1C(CC([NH2+]2)C(=O)[O-])C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](CC1=CC2=C(C(=O)C1=O)[NH2+][C@@H](C[C@@H]2C(=O)O)C(=O)O)[NH3+]

InChI 1/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-1/fC14H13N2O8/h15-16H/q-1

InChI_3D 1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p+2/t6-,7+,8-/m0/s1

AuxInfo 1/1/N:1,13,10,3,2,11,14,12,4,5,6,7,9,8,16,15,17,18,19,22,21,24,20,23/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+N+OOOOOO-O-O-HHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;;;s2s7s10;s8s10;s3;s9s13;s4s12;s14;d5;d6;d7;d8;d9;s7;s8;s9;s1;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s15;s16;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;3.7207,-1.8526,0;4.0927,2.6424,0;-2.2319,-.1372,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-.8675,1.5063,0;.8707,2.5185,0;3.373,-2.7903,0;5.0785,2.8105,0;-1.7331,.7295,0;4.7065,-1.6849,0;3.4543,3.4121,0;-3.2319,-.1387,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;2.2918,1.8961,0;-2.3452,-1.9365,0;-2.8465,-1.0712,0;2.9355,1.8942,0;-3.0285,-1.7544,0;

Duplicates ChEBI49081_s0_p7_t0;ChEBI58778_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.sdf

Formula	C₁₄H₁₃N₂O₈
MW	337.27
InChIKey	UMYDVEVERVKIFT-LCFTWEBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.6
logP	-1.9058
PSA	190.29
MR	81.5959
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.51007
PM7_Total_Energy_ev	-4630.44723
PM7_Electronic_Energy_ev	-32084.79494
PM7_Dipole_Debye	14.8158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.543
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	311.43
PM7_COSMO_Volue_cubic_ang	353.2
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	6.543
PM7_Energy_Gap_ev	5.612
PM7_Global_Hardness_ev	2.806
PM7_Global_Softness_ev	0.3563791874554526
PM7_Chemical_Potential_ev	-3.737
PM7_Electronigativity_ev	3.737
PM7_Back_Donation_Energy_ev	-0.7015
PM7_Electrophilicity_ev	2.4884477904490376
OPENEYE_Name	(2~{S},4~{S})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]-7,8-dioxo-1,2,3,4-tetrahydroquinolin-1-ium-2,4-dicarboxylate
SMILES	C1=C(C(=O)C(=O)C2=C1C(CC([NH2+]2)C(=O)[O-])C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](CC1=CC2=C(C(=O)C1=O)[NH2+][C@@H](C[C@@H]2C(=O)O)C(=O)O)[NH3+]
InChI	1/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-1/fC14H13N2O8/h15-16H/q-1
InChI_3D	1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p+2/t6-,7+,8-/m0/s1
AuxInfo	1/1/N:1,13,10,3,2,11,14,12,4,5,6,7,9,8,16,15,17,18,19,22,21,24,20,23/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+N+OOOOOO-O-O-HHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;;;;;s2s7s10;s8s10;s3;s9s13;s4s12;s14;d5;d6;d7;d8;d9;s7;s8;s9;s1;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s15;s16;/rC:.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;3.7207,-1.8526,0;4.0927,2.6424,0;-2.2319,-.1372,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-.8675,1.5063,0;.8707,2.5185,0;3.373,-2.7903,0;5.0785,2.8105,0;-1.7331,.7295,0;4.7065,-1.6849,0;3.4543,3.4121,0;-3.2319,-.1387,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;2.2918,1.8961,0;-2.3452,-1.9365,0;-2.8465,-1.0712,0;2.9355,1.8942,0;-3.0285,-1.7544,0;
Duplicates	ChEBI49081_s0_p7_t0;ChEBI58778_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p7_t0.sdf