CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8340_p0_t0 (3728)

Formula C₁₄H₁₆N₂O₇

MW 324.29

InChIKey GVARXLMKUDMZFN-SQDGHYOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -9.61

logP -1.0835

PSA 156.52

MR 85.4979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.69081

PM7_Total_Energy_ev -4373.62105

PM7_Electronic_Energy_ev -29697.43283

PM7_Dipole_Debye 11.26939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.951

PM7_COSMO_Area_square_ang 325.59

PM7_COSMO_Volue_cubic_ang 359.43

PM7_Electron_Affinity_ev 1.951

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 6.719

PM7_Global_Hardness_ev 3.3595

PM7_Global_Softness_ev 0.2976633427593392

PM7_Chemical_Potential_ev -5.3105

PM7_Electronigativity_ev 5.3105

PM7_Back_Donation_Energy_ev -0.839875

PM7_Electrophilicity_ev 4.197263022771246

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

SMILES C1=C(NC(CC1=CC=[N+]2CC(CC2C(=O)[O-])O)C(=O)O)C(=O)O

Canonical_SMILES O[C@H]1C/[N](=C/C=C/2C[C@H](NC(=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/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/f/h15,18,20H

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/h1-3,8,10-11,15,17H,4-6H2,(H,18,19)(H,20,21)(H,22,23)/b7-1-,16-2-/t8-,10+,11+/m1/s1

AuxInfo 1/6/N:4,5,1,9,10,11,3,14,2,13,12,6,8,7,15,16,23,18,21,20,22,17,19/E:(18,19)(20,21)(22,23)/F:4,5,1,9,10,11,3,14,2,13,12,6,8,7,15,16,23,21,18,22,20,17,19/E:(22,23)/rA:39cCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;;;s7s10;s8s9;s10s11;s2s13;w5s11s12;s7;d6;d7;d8;s6;s8;s14;s1;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;-1.5424,-3.798,0;1.4725,3.1448,0;.8675,.4975,0;.3629,-4.0418,0;1.6776,-3.092,0;.0578,-3.0896,0;.8675,1.5027,0;1.3644,-4.0434,0;0,2.0104,0;.866,-2.5,0;-1.649,-4.7922,0;-1.7379,3.0001,0;-2.3502,-3.2084,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;3.075,-4.4126,0;-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;1.9287,-2.6597,0;2.1337,-3.2969,0;-.1921,-2.6565,0;1.3597,1.4149,0;1.3109,-4.5405,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.228,-4.8886,0;

Duplicates ChEBI8340_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.sdf

Formula	C₁₄H₁₆N₂O₇
MW	324.29
InChIKey	GVARXLMKUDMZFN-SQDGHYOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-9.61
logP	-1.0835
PSA	156.52
MR	85.4979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.69081
PM7_Total_Energy_ev	-4373.62105
PM7_Electronic_Energy_ev	-29697.43283
PM7_Dipole_Debye	11.26939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.951
PM7_COSMO_Area_square_ang	325.59
PM7_COSMO_Volue_cubic_ang	359.43
PM7_Electron_Affinity_ev	1.951
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	6.719
PM7_Global_Hardness_ev	3.3595
PM7_Global_Softness_ev	0.2976633427593392
PM7_Chemical_Potential_ev	-5.3105
PM7_Electronigativity_ev	5.3105
PM7_Back_Donation_Energy_ev	-0.839875
PM7_Electrophilicity_ev	4.197263022771246
OPENEYE_Name	(1~{Z},2~{S},4~{R})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate
SMILES	C1=C(NC(CC1=CC=[N+]2CC(CC2C(=O)[O-])O)C(=O)O)C(=O)O
Canonical_SMILES	O[C@H]1C/[N](=C/C=C/2C[C@H](NC(=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/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/f/h15,18,20H
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/h1-3,8,10-11,15,17H,4-6H2,(H,18,19)(H,20,21)(H,22,23)/b7-1-,16-2-/t8-,10+,11+/m1/s1
AuxInfo	1/6/N:4,5,1,9,10,11,3,14,2,13,12,6,8,7,15,16,23,18,21,20,22,17,19/E:(18,19)(20,21)(22,23)/F:4,5,1,9,10,11,3,14,2,13,12,6,8,7,15,16,23,21,18,22,20,17,19/E:(22,23)/rA:39cCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;;;s7s10;s8s9;s10s11;s2s13;w5s11s12;s7;d6;d7;d8;s6;s8;s14;s1;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;-1.5424,-3.798,0;1.4725,3.1448,0;.8675,.4975,0;.3629,-4.0418,0;1.6776,-3.092,0;.0578,-3.0896,0;.8675,1.5027,0;1.3644,-4.0434,0;0,2.0104,0;.866,-2.5,0;-1.649,-4.7922,0;-1.7379,3.0001,0;-2.3502,-3.2084,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;3.075,-4.4126,0;-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;1.9287,-2.6597,0;2.1337,-3.2969,0;-.1921,-2.6565,0;1.3597,1.4149,0;1.3109,-4.5405,0;0,2.5104,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.228,-4.8886,0;
Duplicates	ChEBI8340_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8340_p0_t0.sdf