CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5896_p0_t1 (2561)

Formula C₁₄H₁₄N₂O₆

MW 306.27

InChIKey FCODLTSJPWMRCJ-BCWNVWCKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.93

logP -0.5899

PSA 136.62

MR 85.1044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.89108

PM7_Total_Energy_ev -4052.72273

PM7_Electronic_Energy_ev -27777.24435

PM7_Dipole_Debye 17.89178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.756

PM7_LUMO_Energy_ev 3.594

PM7_COSMO_Area_square_ang 293.6

PM7_COSMO_Volue_cubic_ang 348.75

PM7_Electron_Affinity_ev -3.594

PM7_Ionization_Energy_ev 2.756

PM7_Energy_Gap_ev 6.35

PM7_Global_Hardness_ev 3.175

PM7_Global_Softness_ev 0.31496062992125984

PM7_Chemical_Potential_ev 0.419

PM7_Electronigativity_ev -0.419

PM7_Back_Donation_Energy_ev -0.79375

PM7_Electrophilicity_ev 0.027647401574803148

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

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=[N+]2CCCC2C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1CC(=CC(=N1)C(=O)O)C/C=[N]1/CCC[C@H]1C(=O)O

InChI 1/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h5-6,10-11H,1-4,7H2,(H2-,17,18,19,20,21,22)/p-2/fC14H14N2O6/q-2

InChI_3D 1S/C14H17N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h5-6,10-11H,1-4,7H2,(H,17,18)(H,19,20)(H,21,22)/b16-5-/t10-,11-/m0/s1

AuxInfo 1/2/N:9,10,14,11,4,1,8,2,3,12,13,5,6,7,15,16,17,20,18,21,19,22/E:(17,18)(19,20)(21,22)/F:m/E:m/CRV:16+1,21-1/rA:36cCCCCCCCCCCCCCCNN+O-O-O-OOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;;s9;s9;s6s8;s7s10;s2s4;d3s12;w4s11s13;s5;s6;s7;d5;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.7957,-5.2399,0;.8675,.4975,0;2.4529,-2.8352,0;1.9534,-3.7033,0;1.7807,-2.0949,0;.8675,1.5027,0;.973,-3.4989,0;0,-1,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;-.1165,-5.6496,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.6066,-5.825,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;2.8581,-3.1281,0;2.7862,-2.4625,0;1.8004,-4.1793,0;2.4107,-3.9056,0;2.1846,-1.8001,0;1.5307,-1.6619,0;1.3597,1.4149,0;.473,-3.5002,0;.5,-1,0;-.5,-1,0;

Duplicates ChEBI5896_p0_t1;ChEBI5896_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.sdf

Formula	C₁₄H₁₄N₂O₆
MW	306.27
InChIKey	FCODLTSJPWMRCJ-BCWNVWCKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.93
logP	-0.5899
PSA	136.62
MR	85.1044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.89108
PM7_Total_Energy_ev	-4052.72273
PM7_Electronic_Energy_ev	-27777.24435
PM7_Dipole_Debye	17.89178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.756
PM7_LUMO_Energy_ev	3.594
PM7_COSMO_Area_square_ang	293.6
PM7_COSMO_Volue_cubic_ang	348.75
PM7_Electron_Affinity_ev	-3.594
PM7_Ionization_Energy_ev	2.756
PM7_Energy_Gap_ev	6.35
PM7_Global_Hardness_ev	3.175
PM7_Global_Softness_ev	0.31496062992125984
PM7_Chemical_Potential_ev	0.419
PM7_Electronigativity_ev	-0.419
PM7_Back_Donation_Energy_ev	-0.79375
PM7_Electrophilicity_ev	0.027647401574803148
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(2~{S})-2-carboxylatopyrrolidin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=[N+]2CCCC2C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC(=CC(=N1)C(=O)O)C/C=[N]1/CCC[C@H]1C(=O)O
InChI	1/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h5-6,10-11H,1-4,7H2,(H2-,17,18,19,20,21,22)/p-2/fC14H14N2O6/q-2
InChI_3D	1S/C14H17N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h5-6,10-11H,1-4,7H2,(H,17,18)(H,19,20)(H,21,22)/b16-5-/t10-,11-/m0/s1
AuxInfo	1/2/N:9,10,14,11,4,1,8,2,3,12,13,5,6,7,15,16,17,20,18,21,19,22/E:(17,18)(19,20)(21,22)/F:m/E:m/CRV:16+1,21-1/rA:36cCCCCCCCCCCCCCCNN+O-O-O-OOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;s2;;s9;s9;s6s8;s7s10;s2s4;d3s12;w4s11s13;s5;s6;s7;d5;d6;d7;s1;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.7957,-5.2399,0;.8675,.4975,0;2.4529,-2.8352,0;1.9534,-3.7033,0;1.7807,-2.0949,0;.8675,1.5027,0;.973,-3.4989,0;0,-1,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;-.1165,-5.6496,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.6066,-5.825,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;2.8581,-3.1281,0;2.7862,-2.4625,0;1.8004,-4.1793,0;2.4107,-3.9056,0;2.1846,-1.8001,0;1.5307,-1.6619,0;1.3597,1.4149,0;.473,-3.5002,0;.5,-1,0;-.5,-1,0;
Duplicates	ChEBI5896_p0_t1;ChEBI5896_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t1.sdf