CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180613_s0_p0 (96411)

Formula C₁₇H₂₄N₄O₇

MW 396.4

InChIKey HGZINTSBOUQIBU-MNOUJFARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.3

logP -0.6824

PSA 191.08

MR 96.1471

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.41505

PM7_Total_Energy_ev -5225.68423

PM7_Electronic_Energy_ev -44083.92357

PM7_Dipole_Debye 2.51754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 365.58

PM7_COSMO_Volue_cubic_ang 458.77

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 2.4313673312883437

OPENEYE_Name 2-[[2-[[(2~{S})-2-[[(2~{R},3~{R})-2-amino-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid

SMILES c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)N)O

Canonical_SMILES O=C(CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)N)Cc1ccc(cc1)O)NCC(=O)O

InChI 1/C17H24N4O7/c1-9(22)15(18)17(28)21-12(6-10-2-4-11(23)5-3-10)16(27)20-7-13(24)19-8-14(25)26/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,27)(H,21,28)(H,25,26)/f/h19-21,25H

InChI_3D 1S/C17H24N4O7/c1-9(22)15(18)17(28)21-12(6-10-2-4-11(23)5-3-10)16(27)20-7-13(24)19-8-14(25)26/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,27)(H,21,28)(H,25,26)/t9-,12+,15-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,12,13,14,17,5,6,15,7,10,16,8,9,18,20,19,21,28,26,22,25,27,23,24/E:(2,3)(4,5)(25,26)/F:11,1,2,3,4,12,13,14,17,5,6,15,7,10,16,8,9,18,20,19,21,28,26,22,27,25,23,24/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s10;s8s12;s9;s11s16;s16;s8s13;s7s14;s9s15;d7;d8;d9;d10;s6;s10;s17;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;s21;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5,-2.866,0;1,-2,0;-1.5,-2.866,0;6,-3.732,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;5,-3.7321,0;0,-2,0;-2.5,-2.866,0;-3.5,-2.866,0;-2.5,-3.866,0;1.5,-2.866,0;4,-3.7321,0;-1,-2,0;4,-2,0;1.5,-1.134,0;-1,-3.7321,0;6.5,-2.866,0;0,3.0104,0;6.5,-4.5981,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;5,-3.2321,0;5,-4.232,0;0,-2.5,0;-2.5,-2.366,0;-3.5,-3.366,0;-2.067,-4.116,0;-2.933,-4.116,0;1.25,-3.299,0;3.75,-4.1651,0;-1.25,-1.567,0;-.433,3.2604,0;7,-4.5981,0;-3.933,-1.616,0;

Duplicates ChEBI180613_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.sdf

Formula	C₁₇H₂₄N₄O₇
MW	396.4
InChIKey	HGZINTSBOUQIBU-MNOUJFARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.3
logP	-0.6824
PSA	191.08
MR	96.1471
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.41505
PM7_Total_Energy_ev	-5225.68423
PM7_Electronic_Energy_ev	-44083.92357
PM7_Dipole_Debye	2.51754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	365.58
PM7_COSMO_Volue_cubic_ang	458.77
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	2.4313673312883437
OPENEYE_Name	2-[[2-[[(2~{S})-2-[[(2~{R},3~{R})-2-amino-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILES	c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)N)O
Canonical_SMILES	O=C(CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)N)Cc1ccc(cc1)O)NCC(=O)O
InChI	1/C17H24N4O7/c1-9(22)15(18)17(28)21-12(6-10-2-4-11(23)5-3-10)16(27)20-7-13(24)19-8-14(25)26/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,27)(H,21,28)(H,25,26)/f/h19-21,25H
InChI_3D	1S/C17H24N4O7/c1-9(22)15(18)17(28)21-12(6-10-2-4-11(23)5-3-10)16(27)20-7-13(24)19-8-14(25)26/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,27)(H,21,28)(H,25,26)/t9-,12+,15-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,13,14,17,5,6,15,7,10,16,8,9,18,20,19,21,28,26,22,25,27,23,24/E:(2,3)(4,5)(25,26)/F:11,1,2,3,4,12,13,14,17,5,6,15,7,10,16,8,9,18,20,19,21,28,26,22,27,25,23,24/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s10;s8s12;s9;s11s16;s16;s8s13;s7s14;s9s15;d7;d8;d9;d10;s6;s10;s17;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s20;s21;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.5,-2.866,0;1,-2,0;-1.5,-2.866,0;6,-3.732,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;5,-3.7321,0;0,-2,0;-2.5,-2.866,0;-3.5,-2.866,0;-2.5,-3.866,0;1.5,-2.866,0;4,-3.7321,0;-1,-2,0;4,-2,0;1.5,-1.134,0;-1,-3.7321,0;6.5,-2.866,0;0,3.0104,0;6.5,-4.5981,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;5,-3.2321,0;5,-4.232,0;0,-2.5,0;-2.5,-2.366,0;-3.5,-3.366,0;-2.067,-4.116,0;-2.933,-4.116,0;1.25,-3.299,0;3.75,-4.1651,0;-1.25,-1.567,0;-.433,3.2604,0;7,-4.5981,0;-3.933,-1.616,0;
Duplicates	ChEBI180613_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p0.sdf