CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19923_p7 (7180)

Formula C₁₅H₁₈N₄O₅

MW 334.33

InChIKey ATOXYGBPFCBKCE-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.16

logP -1.8892

PSA 167.93

MR 85.6668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.51225

PM7_Total_Energy_ev -4304.33793

PM7_Electronic_Energy_ev -33054.31927

PM7_Dipole_Debye 12.82505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 314.1

PM7_COSMO_Volue_cubic_ang 387.74

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.2519787258777026

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1C(C(C(=O)[O-])[NH3+])n2cncc2CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H]([C@H](n1cncc1C[C@@H](C(=O)O)[NH3+])c1ccc(cc1)O)[NH3+]

InChI 1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/f/h16-17H

InChI_3D 1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/p+2/t11-,12-,13+/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,20,23,21,24/E:(1,2)(3,4)(21,22)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNN+N+OOOO-O-HHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s7;s10s12;s11s13;s5d6;s6s9s13;s14;s15;d10;d11;s8;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s18;s18;s19;s19;s22;s18;s19;/rC:2.7442,4.1635,0;2.7468,2.4285,0;3.7494,4.1651,0;3.752,2.4301,0;;1.3131,.9519,0;2.248,3.2953,0;4.2584,3.2983,0;-.3065,.9519,0;-2.5175,.618,0;-.5035,4.2911,0;-1.2577,1.2606,0;.498,3.2926,0;-2.2089,1.5692,0;.4965,4.2926,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;.495,5.2926,0;-1.8481,-.1249,0;-1.0022,3.4243,0;5.2584,3.2999,0;-3.4956,.4097,0;-1.0048,5.1563,0;2.4929,4.5958,0;2.4969,1.9955,0;3.9975,4.5992,0;4.0014,1.9967,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-.002,3.2918,0;-2.0545,2.0448,0;.9965,4.2934,0;-3.0057,2.3534,0;-3.3144,1.4023,0;.995,5.2934,0;-.005,5.2918,0;5.5078,3.7333,0;-3.6356,2.0322,0;.4942,5.7926,0;

Duplicates ChEBI19923_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.sdf

Formula	C₁₅H₁₈N₄O₅
MW	334.33
InChIKey	ATOXYGBPFCBKCE-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.16
logP	-1.8892
PSA	167.93
MR	85.6668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.51225
PM7_Total_Energy_ev	-4304.33793
PM7_Electronic_Energy_ev	-33054.31927
PM7_Dipole_Debye	12.82505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	314.1
PM7_COSMO_Volue_cubic_ang	387.74
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.2519787258777026
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1C(C(C(=O)[O-])[NH3+])n2cncc2CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H]([C@H](n1cncc1C[C@@H](C(=O)O)[NH3+])c1ccc(cc1)O)[NH3+]
InChI	1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/f/h16-17H
InChI_3D	1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/p+2/t11-,12-,13+/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,20,23,21,24/E:(1,2)(3,4)(21,22)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNN+N+OOOO-O-HHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s7;s10s12;s11s13;s5d6;s6s9s13;s14;s15;d10;d11;s8;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s18;s18;s19;s19;s22;s18;s19;/rC:2.7442,4.1635,0;2.7468,2.4285,0;3.7494,4.1651,0;3.752,2.4301,0;;1.3131,.9519,0;2.248,3.2953,0;4.2584,3.2983,0;-.3065,.9519,0;-2.5175,.618,0;-.5035,4.2911,0;-1.2577,1.2606,0;.498,3.2926,0;-2.2089,1.5692,0;.4965,4.2926,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;.495,5.2926,0;-1.8481,-.1249,0;-1.0022,3.4243,0;5.2584,3.2999,0;-3.4956,.4097,0;-1.0048,5.1563,0;2.4929,4.5958,0;2.4969,1.9955,0;3.9975,4.5992,0;4.0014,1.9967,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-.002,3.2918,0;-2.0545,2.0448,0;.9965,4.2934,0;-3.0057,2.3534,0;-3.3144,1.4023,0;.995,5.2934,0;-.005,5.2918,0;5.5078,3.7333,0;-3.6356,2.0322,0;.4942,5.7926,0;
Duplicates	ChEBI19923_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p7.sdf