CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8340_p0_t1 (3729)

Formula C₁₄H₁₄N₂O₇

MW 322.27

InChIKey SRXNJFXGCVSBPM-DDNRJKAWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.28

logP -1.6191

PSA 156.85

MR 86.2662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.94625

PM7_Total_Energy_ev -4348.03582

PM7_Electronic_Energy_ev -29645.3647

PM7_Dipole_Debye 24.11644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.632

PM7_LUMO_Energy_ev 3.064

PM7_COSMO_Area_square_ang 312.16

PM7_COSMO_Volue_cubic_ang 364.16

PM7_Electron_Affinity_ev -3.064

PM7_Ionization_Energy_ev 2.632

PM7_Energy_Gap_ev 5.696

PM7_Global_Hardness_ev 2.848

PM7_Global_Softness_ev 0.351123595505618

PM7_Chemical_Potential_ev 0.216

PM7_Electronigativity_ev -0.216

PM7_Back_Donation_Energy_ev -0.712

PM7_Electrophilicity_ev 0.008191011235955056

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(2~{S},4~{R})-2-carboxylato-4-hydroxy-pyrrolidin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=[N+]2CC(CC2C(=O)[O-])O

Canonical_SMILES O[C@H]1C/[N](=C/CC2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)/[C@@H](C1)C(=O)O

InChI 1/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h2-3,8,10-11,17H,1,4-6H2,(H2-,18,19,20,21,22,23)/p-2/fC14H14N2O7/q-2

InChI_3D 1S/C14H17N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h2-3,8,10-11,17H,1,4-6H2,(H,18,19)(H,20,21)(H,22,23)/b16-2-/t8-,10+,11+/m1/s1

AuxInfo 1/2/N:14,4,1,8,9,10,2,13,3,11,12,5,6,7,15,16,23,17,20,18,21,19,22/E:(18,19)(20,21)(22,23)/F:m/E:m/CRV:16+1,22-1/rA:37cCCCCCCCCCCCCCCNN+O-O-O-OOOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;;;s6s8;s7s9;s9s10;s2s4;d3s11;w4s10s12;s5;s6;s7;d5;d6;d7;s13;s1;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.7859,-5.2347,0;.8675,.4975,0;1.9497,-3.7067,0;1.7845,-2.0932,0;.8675,1.5027,0;.9725,-3.4947,0;2.4518,-2.8401,0;0,-1,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;1.5936,-5.8242,0;-1.7379,3.0001,0;2.1987,2.6108,0;-.1285,-5.6395,0;3.6268,-1.5433,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;2.406,-3.9111,0;1.7936,-4.1817,0;1.5357,-1.6595,0;2.19,-1.8006,0;1.3597,1.4149,0;.4725,-3.4947,0;2.8556,-3.1349,0;.5,-1,0;-.5,-1,0;4.1156,-1.6488,0;

Duplicates ChEBI8340_p0_t1;ChEBI8340_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.sdf

Formula	C₁₄H₁₄N₂O₇
MW	322.27
InChIKey	SRXNJFXGCVSBPM-DDNRJKAWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.28
logP	-1.6191
PSA	156.85
MR	86.2662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.94625
PM7_Total_Energy_ev	-4348.03582
PM7_Electronic_Energy_ev	-29645.3647
PM7_Dipole_Debye	24.11644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.632
PM7_LUMO_Energy_ev	3.064
PM7_COSMO_Area_square_ang	312.16
PM7_COSMO_Volue_cubic_ang	364.16
PM7_Electron_Affinity_ev	-3.064
PM7_Ionization_Energy_ev	2.632
PM7_Energy_Gap_ev	5.696
PM7_Global_Hardness_ev	2.848
PM7_Global_Softness_ev	0.351123595505618
PM7_Chemical_Potential_ev	0.216
PM7_Electronigativity_ev	-0.216
PM7_Back_Donation_Energy_ev	-0.712
PM7_Electrophilicity_ev	0.008191011235955056
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(2~{S},4~{R})-2-carboxylato-4-hydroxy-pyrrolidin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=[N+]2CC(CC2C(=O)[O-])O
Canonical_SMILES	O[C@H]1C/[N](=C/CC2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)/[C@@H](C1)C(=O)O
InChI	1/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h2-3,8,10-11,17H,1,4-6H2,(H2-,18,19,20,21,22,23)/p-2/fC14H14N2O7/q-2
InChI_3D	1S/C14H17N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h2-3,8,10-11,17H,1,4-6H2,(H,18,19)(H,20,21)(H,22,23)/b16-2-/t8-,10+,11+/m1/s1
AuxInfo	1/2/N:14,4,1,8,9,10,2,13,3,11,12,5,6,7,15,16,23,17,20,18,21,19,22/E:(18,19)(20,21)(22,23)/F:m/E:m/CRV:16+1,22-1/rA:37cCCCCCCCCCCCCCCNN+O-O-O-OOOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;;;s6s8;s7s9;s9s10;s2s4;d3s11;w4s10s12;s5;s6;s7;d5;d6;d7;s13;s1;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.7859,-5.2347,0;.8675,.4975,0;1.9497,-3.7067,0;1.7845,-2.0932,0;.8675,1.5027,0;.9725,-3.4947,0;2.4518,-2.8401,0;0,-1,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;1.5936,-5.8242,0;-1.7379,3.0001,0;2.1987,2.6108,0;-.1285,-5.6395,0;3.6268,-1.5433,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;2.406,-3.9111,0;1.7936,-4.1817,0;1.5357,-1.6595,0;2.19,-1.8006,0;1.3597,1.4149,0;.4725,-3.4947,0;2.8556,-3.1349,0;.5,-1,0;-.5,-1,0;4.1156,-1.6488,0;
Duplicates	ChEBI8340_p0_t1;ChEBI8340_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t1.sdf