CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180613_s0_p7 (96412)

Formula C₁₇H₂₄N₄O₇

MW 396.4

InChIKey HGZINTSBOUQIBU-KNLWZTMUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 53

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 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.59

logP -2.0995

PSA 192.7

MR 97.4048

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.14474

PM7_Total_Energy_ev -5225.03056

PM7_Electronic_Energy_ev -44856.83332

PM7_Dipole_Debye 3.41822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 355.83

PM7_COSMO_Volue_cubic_ang 453.21

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.5441602535587187

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

SMILES c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)[O-])NC(=O)C(C(C)O)[NH3+])O

Canonical_SMILES O=C(CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)[NH3+])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/h18-21H

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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s18;/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,-3.7321,0;2.5,-4.866,0;0,-1,0;-2.5,-2.866,0;-5,-3.7321,0;0,-2,0;2.5,-2.866,0;2.5,-3.866,0;2.5,-1.866,0;-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,-3.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.866,0;3,-4.866,0;2.5,-5.366,0;-.5,-1,0;.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;-5,-3.2321,0;-5,-4.2321,0;0,-2.5,0;3,-2.866,0;2,-3.866,0;3,-1.866,0;2,-1.866,0;-1.25,-3.299,0;-3.75,-4.1651,0;1.25,-1.567,0;-.433,3.2604,0;3.75,-4.299,0;2.5,-1.366,0;

Duplicates ChEBI180613_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.sdf

Formula	C₁₇H₂₄N₄O₇
MW	396.4
InChIKey	HGZINTSBOUQIBU-KNLWZTMUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	53
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	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.59
logP	-2.0995
PSA	192.7
MR	97.4048
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.14474
PM7_Total_Energy_ev	-5225.03056
PM7_Electronic_Energy_ev	-44856.83332
PM7_Dipole_Debye	3.41822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	355.83
PM7_COSMO_Volue_cubic_ang	453.21
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.5441602535587187
OPENEYE_Name	2-[[2-[[(2~{S})-2-[[(2~{R},3~{R})-2-azaniumyl-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetate
SMILES	c1cc(ccc1CC(C(=O)NCC(=O)NCC(=O)[O-])NC(=O)C(C(C)O)[NH3+])O
Canonical_SMILES	O=C(CNC(=O)[C@@H](NC(=O)[C@@H]([C@H](O)C)[NH3+])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/h18-21H
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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s18;/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,-3.7321,0;2.5,-4.866,0;0,-1,0;-2.5,-2.866,0;-5,-3.7321,0;0,-2,0;2.5,-2.866,0;2.5,-3.866,0;2.5,-1.866,0;-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,-3.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2,-4.866,0;3,-4.866,0;2.5,-5.366,0;-.5,-1,0;.5,-1,0;-2.5,-2.366,0;-2.5,-3.366,0;-5,-3.2321,0;-5,-4.2321,0;0,-2.5,0;3,-2.866,0;2,-3.866,0;3,-1.866,0;2,-1.866,0;-1.25,-3.299,0;-3.75,-4.1651,0;1.25,-1.567,0;-.433,3.2604,0;3.75,-4.299,0;2.5,-1.366,0;
Duplicates	ChEBI180613_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180613_s0_p7.sdf