CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49081_s0_p0_t0 (14172)

Formula C₁₄H₁₄N₂O₈

MW 338.27

InChIKey UMYDVEVERVKIFT-GYZVNBTLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -8.73

logP -0.7029

PSA 184.09

MR 79.3755

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.97908

PM7_Total_Energy_ev -4643.25452

PM7_Electronic_Energy_ev -32960.17956

PM7_Dipole_Debye 5.96119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 310.88

PM7_COSMO_Volue_cubic_ang 367.15

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.139

PM7_Global_Hardness_ev 3.5695

PM7_Global_Softness_ev 0.28015128169211373

PM7_Chemical_Potential_ev -5.5285

PM7_Electronigativity_ev 5.5285

PM7_Back_Donation_Energy_ev -0.892375

PM7_Electrophilicity_ev 4.2813156254377365

OPENEYE_Name (2~{S},4~{S})-6-[(2~{R})-2-amino-2-carboxy-ethyl]-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid

SMILES C1=C(C(=O)C(=O)C2=C1C(CC(N2)C(=O)O)C(=O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@@H](CC1=CC2=C(C(=O)C1=O)N[C@@H](C[C@@H]2C(=O)O)C(=O)O)N

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)/f/h19,21,23H

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)/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:1,13,10,3,2,11,14,12,4,5,6,7,9,8,16,15,17,18,22,19,24,21,23,20/rA:38cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/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;s22;s23;s24;/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;-1.2293,-1.8678,0;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;-1.728,-2.7346,0;4.7065,-1.6849,0;3.4543,3.4121,0;-.2293,-1.8664,0;.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;-1.9812,-.5699,0;2.614,2.0125,0;-2.5951,-2.0038,0;-3.0293,-1.2544,0;5.0256,-2.0699,0;3.6279,3.881,0;.0213,-2.299,0;

Duplicates ChEBI49081_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.sdf

Formula	C₁₄H₁₄N₂O₈
MW	338.27
InChIKey	UMYDVEVERVKIFT-GYZVNBTLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-8.73
logP	-0.7029
PSA	184.09
MR	79.3755
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.97908
PM7_Total_Energy_ev	-4643.25452
PM7_Electronic_Energy_ev	-32960.17956
PM7_Dipole_Debye	5.96119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	310.88
PM7_COSMO_Volue_cubic_ang	367.15
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.139
PM7_Global_Hardness_ev	3.5695
PM7_Global_Softness_ev	0.28015128169211373
PM7_Chemical_Potential_ev	-5.5285
PM7_Electronigativity_ev	5.5285
PM7_Back_Donation_Energy_ev	-0.892375
PM7_Electrophilicity_ev	4.2813156254377365
OPENEYE_Name	(2~{S},4~{S})-6-[(2~{R})-2-amino-2-carboxy-ethyl]-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid
SMILES	C1=C(C(=O)C(=O)C2=C1C(CC(N2)C(=O)O)C(=O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@@H](CC1=CC2=C(C(=O)C1=O)N[C@@H](C[C@@H]2C(=O)O)C(=O)O)N
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)/f/h19,21,23H
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)/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:1,13,10,3,2,11,14,12,4,5,6,7,9,8,16,15,17,18,22,19,24,21,23,20/rA:38cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/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;s22;s23;s24;/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;-1.2293,-1.8678,0;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;-1.728,-2.7346,0;4.7065,-1.6849,0;3.4543,3.4121,0;-.2293,-1.8664,0;.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;-1.9812,-.5699,0;2.614,2.0125,0;-2.5951,-2.0038,0;-3.0293,-1.2544,0;5.0256,-2.0699,0;3.6279,3.881,0;.0213,-2.299,0;
Duplicates	ChEBI49081_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49081_s0_p0_t0.sdf