CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7030_p7_t0 (3208)

Formula C₁₅H₁₇N₄O₆

MW 349.32

InChIKey OROLDOQHKPWCGQ-WSGFASSPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -8.06

logP -0.7708

PSA 180.33

MR 90.8786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.58254

PM7_Total_Energy_ev -4575.70462

PM7_Electronic_Energy_ev -34671.48165

PM7_Dipole_Debye 18.00128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -7.735

PM7_COSMO_Area_square_ang 320.47

PM7_COSMO_Volue_cubic_ang 384.61

PM7_Electron_Affinity_ev 7.735

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 4.349

PM7_Global_Hardness_ev 2.1745

PM7_Global_Softness_ev 0.45987583352494826

PM7_Chemical_Potential_ev -9.9095

PM7_Electronigativity_ev 9.9095

PM7_Back_Donation_Energy_ev -0.543625

PM7_Electrophilicity_ev 22.5794872959301

OPENEYE_Name (2~{S},4~{E})-4-[(2~{E})-2-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]imidazole-1,3-diium-1-ylidene]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES C1=C([NH2+]C(CC1=CC=[N+]2C=C([NH+]=C2)CC(C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1[nH]c/n(=C/C=C/2C[C@H]([NH2+]C(=C2)C(=O)O)C(=O)O)/c1

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/fC15H17N4O6/h16-17H,18H2/q+1

InChI_3D 1S/C15H18N4O6/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/h1-3,6-7,10,12,17-18H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/p+2/b8-1-,19-2+/t10-,12-/m0/s1

AuxInfo 1/6/N:7,8,1,12,14,2,3,6,5,15,4,13,11,9,10,19,16,17,18,20,23,21,24,22,25/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+N+N+N+O-OOOO-O-HHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;w6;s7;s4;;;s6;s10s12;s5;s11s14;d3s5;s4s13;s2s3w8;s15;s11;d9;d10;d11;s9;s10;s1;s2;s3;s7;s8;s12;s12;s13;s14;s14;s15;s17;s19;s19;s16;s17;s19;/rC:-.8675,.4975,0;-1.6768,-3.0877,0;-.055,-3.0878,0;-.8675,1.5027,0;-1.3664,-4.0383,0;;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;-1.7363,-6.2436,0;.8675,.4975,0;.8675,1.5027,0;-1.9554,-4.8464,0;-2.5444,-5.6545,0;-.3661,-4.0429,0;0,2.0104,0;-.866,-2.5,0;-3.1334,-6.4626,0;-1.8424,-7.2379,0;-1.7379,3.0001,0;2.458,3.3146,0;-.8221,-5.8382,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-2.1524,-2.9333,0;.4205,-2.9332,0;.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;-.3221,2.3928,0;-2.7294,-6.7572,0;-3.5375,-6.1681,0;-.0733,-4.4482,0;.3221,2.3928,0;-3.428,-6.8667,0;

Duplicates ChEBI7030_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.sdf

Formula	C₁₅H₁₇N₄O₆
MW	349.32
InChIKey	OROLDOQHKPWCGQ-WSGFASSPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-8.06
logP	-0.7708
PSA	180.33
MR	90.8786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.58254
PM7_Total_Energy_ev	-4575.70462
PM7_Electronic_Energy_ev	-34671.48165
PM7_Dipole_Debye	18.00128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-7.735
PM7_COSMO_Area_square_ang	320.47
PM7_COSMO_Volue_cubic_ang	384.61
PM7_Electron_Affinity_ev	7.735
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	4.349
PM7_Global_Hardness_ev	2.1745
PM7_Global_Softness_ev	0.45987583352494826
PM7_Chemical_Potential_ev	-9.9095
PM7_Electronigativity_ev	9.9095
PM7_Back_Donation_Energy_ev	-0.543625
PM7_Electrophilicity_ev	22.5794872959301
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{E})-2-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]imidazole-1,3-diium-1-ylidene]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=[N+]2C=C([NH+]=C2)CC(C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1[nH]c/n(=C/C=C/2C[C@H]([NH2+]C(=C2)C(=O)O)C(=O)O)/c1
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/fC15H17N4O6/h16-17H,18H2/q+1
InChI_3D	1S/C15H18N4O6/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/h1-3,6-7,10,12,17-18H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/p+2/b8-1-,19-2+/t10-,12-/m0/s1
AuxInfo	1/6/N:7,8,1,12,14,2,3,6,5,15,4,13,11,9,10,19,16,17,18,20,23,21,24,22,25/E:(20,21)(22,23)(24,25)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+N+N+N+O-OOOO-O-HHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;w6;s7;s4;;;s6;s10s12;s5;s11s14;d3s5;s4s13;s2s3w8;s15;s11;d9;d10;d11;s9;s10;s1;s2;s3;s7;s8;s12;s12;s13;s14;s14;s15;s17;s19;s19;s16;s17;s19;/rC:-.8675,.4975,0;-1.6768,-3.0877,0;-.055,-3.0878,0;-.8675,1.5027,0;-1.3664,-4.0383,0;;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;-1.7363,-6.2436,0;.8675,.4975,0;.8675,1.5027,0;-1.9554,-4.8464,0;-2.5444,-5.6545,0;-.3661,-4.0429,0;0,2.0104,0;-.866,-2.5,0;-3.1334,-6.4626,0;-1.8424,-7.2379,0;-1.7379,3.0001,0;2.458,3.3146,0;-.8221,-5.8382,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-2.1524,-2.9333,0;.4205,-2.9332,0;.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;-.3221,2.3928,0;-2.7294,-6.7572,0;-3.5375,-6.1681,0;-.0733,-4.4482,0;.3221,2.3928,0;-3.428,-6.8667,0;
Duplicates	ChEBI7030_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p7_t0.sdf