CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180616_s0_p0 (96416)

Formula C₁₇H₂₄N₄O₇

MW 396.4

InChIKey NEDQVOQDDBCRGG-ZIJGKYLPNA-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 -297.26391

PM7_Total_Energy_ev -5225.50747

PM7_Electronic_Energy_ev -43405.36218

PM7_Dipole_Debye 2.29112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 370.78

PM7_COSMO_Volue_cubic_ang 467.49

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.418261192400087

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

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)CN)O

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

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

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

AuxInfo 1/1/N:11,1,2,3,4,12,13,14,17,5,6,16,7,8,15,9,10,18,19,21,20,28,26,22,23,24,25,27/E:(2,3)(4,5)(27,28)/F:11,1,2,3,4,12,13,14,17,5,6,16,7,8,15,9,10,18,19,21,20,28,26,22,23,24,27,25/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s8;s9;s10s12;s11s15;s13;s7s14;s8s15;s9s16;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;-4.2321,-6.866,0;-3.366,-4.366,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-4.2321,-7.866,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-4.2321,-8.866,0;-3.366,-6.366,0;-2.5,-3.866,0;-1,-2,0;-5.0981,-6.366,0;-4.2321,-3.866,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-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;-3.7321,-7.866,0;-4.7321,-7.866,0;-3.866,-5.366,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-3.799,-9.116,0;-4.6651,-9.116,0;-2.933,-6.616,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-3.933,-1.616,0;

Duplicates ChEBI180616_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.sdf

Formula	C₁₇H₂₄N₄O₇
MW	396.4
InChIKey	NEDQVOQDDBCRGG-ZIJGKYLPNA-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	-297.26391
PM7_Total_Energy_ev	-5225.50747
PM7_Electronic_Energy_ev	-43405.36218
PM7_Dipole_Debye	2.29112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	370.78
PM7_COSMO_Volue_cubic_ang	467.49
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.418261192400087
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{R})-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)CN)O
Canonical_SMILES	NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)[C@H](O)C
InChI	1/C17H24N4O7/c1-9(22)15(21-14(25)8-19-13(24)7-18)16(26)20-12(17(27)28)6-10-2-4-11(23)5-3-10/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,26)(H,21,25)(H,27,28)/f/h19-21,27H
InChI_3D	1S/C17H24N4O7/c1-9(22)15(21-14(25)8-19-13(24)7-18)16(26)20-12(17(27)28)6-10-2-4-11(23)5-3-10/h2-5,9,12,15,22-23H,6-8,18H2,1H3,(H,19,24)(H,20,26)(H,21,25)(H,27,28)/t9-,12+,15-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,13,14,17,5,6,16,7,8,15,9,10,18,19,21,20,28,26,22,23,24,25,27/E:(2,3)(4,5)(27,28)/F:11,1,2,3,4,12,13,14,17,5,6,16,7,8,15,9,10,18,19,21,20,28,26,22,23,24,27,25/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s8;s9;s10s12;s11s15;s13;s7s14;s8s15;s9s16;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;-4.2321,-6.866,0;-3.366,-4.366,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-4.2321,-7.866,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-4.2321,-8.866,0;-3.366,-6.366,0;-2.5,-3.866,0;-1,-2,0;-5.0981,-6.366,0;-4.2321,-3.866,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-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;-3.7321,-7.866,0;-4.7321,-7.866,0;-3.866,-5.366,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-3.799,-9.116,0;-4.6651,-9.116,0;-2.933,-6.616,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;-3.933,-1.616,0;
Duplicates	ChEBI180616_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180616_s0_p0.sdf