CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7030_p0_t0 (3206)

Formula C₁₅H₁₆N₄O₆

MW 348.31

InChIKey OROLDOQHKPWCGQ-KMMRNMMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -9.48

logP 0.2179

PSA 171.23

MR 87.6955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.91377

PM7_Total_Energy_ev -4571.01699

PM7_Electronic_Energy_ev -32488.05589

PM7_Dipole_Debye 14.61975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.762

PM7_LUMO_Energy_ev -2.973

PM7_COSMO_Area_square_ang 343.98

PM7_COSMO_Volue_cubic_ang 390.56

PM7_Electron_Affinity_ev 2.973

PM7_Ionization_Energy_ev 7.762

PM7_Energy_Gap_ev 4.789

PM7_Global_Hardness_ev 2.3945

PM7_Global_Softness_ev 0.41762372102735434

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -0.598625

PM7_Electrophilicity_ev 6.015881447066193

OPENEYE_Name (2~{S})-2-amino-3-[(1~{E})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]imidazol-1-ium-4-yl]propanoate

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

Canonical_SMILES N[C@H](C(=O)O)Cc1nc/n(=C/C=C/2C[C@H](NC(=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)/f/h18,22,24H

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/h1-3,6-7,10,12,18H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/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:7,8,1,12,14,2,3,6,5,15,4,13,11,9,10,19,16,17,18,20,23,24,21,25,22/E:(20,21)/rA:41cCCCCCCCCCCCCCCCNNN+NO-OOOOOHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-.8675,.4975,0;1.6741,-3.0895,0;.0545,-3.0919,0;-.8675,1.5027,0;1.3691,-4.0418,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.3566,-5.0664,0;.8675,.4975,0;.8675,1.5027,0;1.9592,-4.8492,0;2.5493,-5.6565,0;.3677,-4.0434,0;0,2.0104,0;.866,-2.5,0;3.1394,-6.4638,0;4.2713,-5.4705,0;-1.7379,3.0001,0;2.458,3.3146,0;3.2492,-4.0722,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;2.1495,-2.9344,0;-.4214,-2.9388,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.5555,-5.1442,0;2.3628,-4.5541,0;2.1456,-5.9515,0;0,2.5104,0;2.9373,-6.9212,0;3.6365,-6.4102,0;-3.0333,1.7463,0;1.0056,4.3825,0;

Duplicates ChEBI7030_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.sdf

Formula	C₁₅H₁₆N₄O₆
MW	348.31
InChIKey	OROLDOQHKPWCGQ-KMMRNMMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-9.48
logP	0.2179
PSA	171.23
MR	87.6955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.91377
PM7_Total_Energy_ev	-4571.01699
PM7_Electronic_Energy_ev	-32488.05589
PM7_Dipole_Debye	14.61975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.762
PM7_LUMO_Energy_ev	-2.973
PM7_COSMO_Area_square_ang	343.98
PM7_COSMO_Volue_cubic_ang	390.56
PM7_Electron_Affinity_ev	2.973
PM7_Ionization_Energy_ev	7.762
PM7_Energy_Gap_ev	4.789
PM7_Global_Hardness_ev	2.3945
PM7_Global_Softness_ev	0.41762372102735434
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-0.598625
PM7_Electrophilicity_ev	6.015881447066193
OPENEYE_Name	(2~{S})-2-amino-3-[(1~{E})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]imidazol-1-ium-4-yl]propanoate
SMILES	C1=C(NC(CC1=CC=[N+]2C=C(N=C2)CC(C(=O)[O-])N)C(=O)O)C(=O)O
Canonical_SMILES	N[C@H](C(=O)O)Cc1nc/n(=C/C=C/2C[C@H](NC(=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)/f/h18,22,24H
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/h1-3,6-7,10,12,18H,4-5,16H2,(H,20,21)(H,22,23)(H,24,25)/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:7,8,1,12,14,2,3,6,5,15,4,13,11,9,10,19,16,17,18,20,23,24,21,25,22/E:(20,21)/rA:41cCCCCCCCCCCCCCCCNNN+NO-OOOOOHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-.8675,.4975,0;1.6741,-3.0895,0;.0545,-3.0919,0;-.8675,1.5027,0;1.3691,-4.0418,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.3566,-5.0664,0;.8675,.4975,0;.8675,1.5027,0;1.9592,-4.8492,0;2.5493,-5.6565,0;.3677,-4.0434,0;0,2.0104,0;.866,-2.5,0;3.1394,-6.4638,0;4.2713,-5.4705,0;-1.7379,3.0001,0;2.458,3.3146,0;3.2492,-4.0722,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;2.1495,-2.9344,0;-.4214,-2.9388,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.5555,-5.1442,0;2.3628,-4.5541,0;2.1456,-5.9515,0;0,2.5104,0;2.9373,-6.9212,0;3.6365,-6.4102,0;-3.0333,1.7463,0;1.0056,4.3825,0;
Duplicates	ChEBI7030_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7030_p0_t0.sdf