CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5896_p0_t0 (2560)

Formula C₁₄H₁₆N₂O₆

MW 308.29

InChIKey RJIIQBYZGJSODH-LFJVJVDBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -8.26

logP -0.0543

PSA 136.29

MR 84.3361

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.66975

PM7_Total_Energy_ev -4078.34539

PM7_Electronic_Energy_ev -27444.2424

PM7_Dipole_Debye 12.58205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 316

PM7_COSMO_Volue_cubic_ang 347.38

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 4.208808529188779

OPENEYE_Name (1~{Z},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

SMILES C1=C(NC(CC1=CC=[N+]2CCCC2C(=O)[O-])C(=O)O)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1C/C(=CC=[N]/2CCC[C@H]2C(=O)O)/C=C(N1)C(=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/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/f/h15,17,19H

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/h3,5-6,10-11,15H,1-2,4,7H2,(H,17,18)(H,19,20)(H,21,22)/b8-3-,16-5-/t10-,11-/m0/s1

AuxInfo 1/6/N:10,11,4,12,5,1,9,3,2,14,13,6,8,7,15,16,18,21,20,22,17,19/E:(17,18)(19,20)(21,22)/F:10,11,4,12,5,1,9,3,2,14,13,6,8,7,15,16,21,18,22,20,17,19/E:(21,22)/rA:38cCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;;s10;s10;s7s11;s8s9;s2s14;w5s12s13;s7;d6;d7;d8;s6;s8;s1;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;3.274,-3.809,0;1.4725,3.1448,0;.8675,.4975,0;.3629,-4.0418,0;1.3644,-4.0434,0;.0578,-3.0896,0;1.6776,-3.092,0;.8675,1.5027,0;0,2.0104,0;.866,-2.5,0;4.0849,-3.2239,0;-1.7379,3.0001,0;3.3753,-4.8039,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;.4139,-4.5392,0;-.1265,-4.1442,0;1.8531,-4.1489,0;1.3109,-4.5405,0;-.3994,-3.292,0;-.1921,-2.6565,0;1.9287,-2.6597,0;1.3597,1.4149,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;

Duplicates ChEBI5896_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.sdf

Formula	C₁₄H₁₆N₂O₆
MW	308.29
InChIKey	RJIIQBYZGJSODH-LFJVJVDBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-8.26
logP	-0.0543
PSA	136.29
MR	84.3361
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.66975
PM7_Total_Energy_ev	-4078.34539
PM7_Electronic_Energy_ev	-27444.2424
PM7_Dipole_Debye	12.58205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	316
PM7_COSMO_Volue_cubic_ang	347.38
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	4.208808529188779
OPENEYE_Name	(1~{Z},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
SMILES	C1=C(NC(CC1=CC=[N+]2CCCC2C(=O)[O-])C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1C/C(=CC=[N]/2CCC[C@H]2C(=O)O)/C=C(N1)C(=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/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/f/h15,17,19H
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/h3,5-6,10-11,15H,1-2,4,7H2,(H,17,18)(H,19,20)(H,21,22)/b8-3-,16-5-/t10-,11-/m0/s1
AuxInfo	1/6/N:10,11,4,12,5,1,9,3,2,14,13,6,8,7,15,16,18,21,20,22,17,19/E:(17,18)(19,20)(21,22)/F:10,11,4,12,5,1,9,3,2,14,13,6,8,7,15,16,21,18,22,20,17,19/E:(21,22)/rA:38cCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;;s10;s10;s7s11;s8s9;s2s14;w5s12s13;s7;d6;d7;d8;s6;s8;s1;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;3.274,-3.809,0;1.4725,3.1448,0;.8675,.4975,0;.3629,-4.0418,0;1.3644,-4.0434,0;.0578,-3.0896,0;1.6776,-3.092,0;.8675,1.5027,0;0,2.0104,0;.866,-2.5,0;4.0849,-3.2239,0;-1.7379,3.0001,0;3.3753,-4.8039,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;.4139,-4.5392,0;-.1265,-4.1442,0;1.8531,-4.1489,0;1.3109,-4.5405,0;-.3994,-3.292,0;-.1921,-2.6565,0;1.9287,-2.6597,0;1.3597,1.4149,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;
Duplicates	ChEBI5896_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5896_p0_t0.sdf