CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7030_p0_t1 (3207)

Formula C₁₅H₁₅N₄O₆

MW 347.31

InChIKey OROLDOQHKPWCGQ-ZKIVPIFVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.93

logP -1.4499

PSA 172.62

MR 91.5092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.71154

PM7_Total_Energy_ev -4558.14346

PM7_Electronic_Energy_ev -30621.961

PM7_Dipole_Debye 58.43791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.307

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 354.15

PM7_COSMO_Volue_cubic_ang 377.09

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 4.307

PM7_Energy_Gap_ev 4.055

PM7_Global_Hardness_ev 2.0275

PM7_Global_Softness_ev 0.4932182490752158

PM7_Chemical_Potential_ev -2.2795

PM7_Electronigativity_ev 2.2795

PM7_Back_Donation_Energy_ev -0.506875

PM7_Electrophilicity_ev 1.2814106658446363

OPENEYE_Name (2~{S})-4-[(~{E})-2-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-1~{H}-imidazol-3-ium-3-yl]vinyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1c([nH]c[n+]1C=CC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1[nH]cn(c1)/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O

InChI 1/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-1/fC15H15N4O6/h16-17H/q-1

InChI_3D 1S/C15H17N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12,17H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/p+1/b2-1+/t10-,12-/m0/s1

AuxInfo 1/6/N:7,8,4,12,14,1,2,5,3,15,6,13,11,9,10,19,17,16,18,22,25,20,23,21,24/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+N+O-O-O-OOOHHHHHHHHHHHHHHH/rB:;d1;;d4;s4;s5;w7;s6;;;s5;s10s12;s3;s11s14;d6s13;s2s3;s1d2s8;s15;s9;s10;s11;d9;d10;d11;s1;s2;s4;s7;s8;s12;s12;s13;s14;s14;s15;s17;s19;s19;s19;/rC:-1.6768,-3.0877,0;-.055,-3.0878,0;-1.3664,-4.0383,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.2132,2.441,0;-1.7363,-6.2436,0;.8675,.4975,0;.8675,1.5027,0;-1.9554,-4.8464,0;-2.5444,-5.6545,0;0,2.0104,0;-.3661,-4.0429,0;-.866,-2.5,0;-3.1334,-6.4626,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.8424,-7.2379,0;-1.7379,3.0001,0;2.1987,2.6108,0;-.8221,-5.8382,0;-2.1524,-2.9333,0;.4205,-2.9332,0;-1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3595,-4.5519,0;-1.5513,-5.1409,0;-2.9485,-5.36,0;-.0733,-4.4482,0;-2.7294,-6.7572,0;-3.5375,-6.1681,0;-3.428,-6.8667,0;

Duplicates ChEBI7030_p0_t1;ChEBI7030_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.sdf

Formula	C₁₅H₁₅N₄O₆
MW	347.31
InChIKey	OROLDOQHKPWCGQ-ZKIVPIFVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.93
logP	-1.4499
PSA	172.62
MR	91.5092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.71154
PM7_Total_Energy_ev	-4558.14346
PM7_Electronic_Energy_ev	-30621.961
PM7_Dipole_Debye	58.43791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.307
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	354.15
PM7_COSMO_Volue_cubic_ang	377.09
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	4.307
PM7_Energy_Gap_ev	4.055
PM7_Global_Hardness_ev	2.0275
PM7_Global_Softness_ev	0.4932182490752158
PM7_Chemical_Potential_ev	-2.2795
PM7_Electronigativity_ev	2.2795
PM7_Back_Donation_Energy_ev	-0.506875
PM7_Electrophilicity_ev	1.2814106658446363
OPENEYE_Name	(2~{S})-4-[(~{E})-2-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-1~{H}-imidazol-3-ium-3-yl]vinyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c([nH]c[n+]1C=CC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1[nH]cn(c1)/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
InChI	1/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-1/fC15H15N4O6/h16-17H/q-1
InChI_3D	1S/C15H17N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12,17H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/p+1/b2-1+/t10-,12-/m0/s1
AuxInfo	1/6/N:7,8,4,12,14,1,2,5,3,15,6,13,11,9,10,19,17,16,18,22,25,20,23,21,24/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+N+O-O-O-OOOHHHHHHHHHHHHHHH/rB:;d1;;d4;s4;s5;w7;s6;;;s5;s10s12;s3;s11s14;d6s13;s2s3;s1d2s8;s15;s9;s10;s11;d9;d10;d11;s1;s2;s4;s7;s8;s12;s12;s13;s14;s14;s15;s17;s19;s19;s19;/rC:-1.6768,-3.0877,0;-.055,-3.0878,0;-1.3664,-4.0383,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.2132,2.441,0;-1.7363,-6.2436,0;.8675,.4975,0;.8675,1.5027,0;-1.9554,-4.8464,0;-2.5444,-5.6545,0;0,2.0104,0;-.3661,-4.0429,0;-.866,-2.5,0;-3.1334,-6.4626,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.8424,-7.2379,0;-1.7379,3.0001,0;2.1987,2.6108,0;-.8221,-5.8382,0;-2.1524,-2.9333,0;.4205,-2.9332,0;-1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3595,-4.5519,0;-1.5513,-5.1409,0;-2.9485,-5.36,0;-.0733,-4.4482,0;-2.7294,-6.7572,0;-3.5375,-6.1681,0;-3.428,-6.8667,0;
Duplicates	ChEBI7030_p0_t1;ChEBI7030_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t1.sdf