CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106724_p7 (7125)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey CZAMFKTXCFZWLY-CHPAMIGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -5.78

logP -1.5872

PSA 284.12

MR 116.645

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.40022

PM7_Total_Energy_ev -6497.15742

PM7_Electronic_Energy_ev -60787.92136

PM7_Dipole_Debye 5.07248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 453.4

PM7_COSMO_Volue_cubic_ang 556.81

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.626469148001757

OPENEYE_Name (3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]-methyl-amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate

SMILES C(=O)(C)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])CCC[NH+]=C(N)N

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)C

InChI 1/C18H32N8O8/c1-9(28)23-10(4-3-5-22-18(20)21)17(34)26(2)7-13(29)24-11(6-14(30)31)16(33)25-12(8-27)15(19)32/h10-12,27H,3-8H2,1-2H3,(H2,19,32)(H,23,28)(H,24,29)(H,25,33)(H,30,31)(H4,20,21,22)/f/h22-25H,19-21H2

InChI_3D 1S/C18H33N8O8/c1-9(28)23-10(4-3-5-22-18(20)21)17(34)26(2)7-13(29)24-11(6-14(30)31)16(33)25-12(8-27)15(19)32/h10-12,22,27H,3-8,20-21H2,1-2H3,(H2,19,32)(H,23,28)(H,24,29)(H,25,33)(H,30,31)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:8,9,12,13,14,11,10,15,1,18,17,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,32,33,29,30,31/E:(20,21)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2;s6;;s12;s12;;s3s15;s4s11;s5s13;d7s14;s3;s7;s7;s1s18;s2s17;s4s16;s5s9s10;d1;d2;d3;d4;d5;d6;s6;s15;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s34;s19;/rC:;-5,0,0;-9,-1,0;-7.5,.866,0;-2.5,.866,0;-6.5,2.866,0;-2.366,5.366,0;-.5,-.866,0;-2.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-6.5,.866,0;-1.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-2.366,6.366,0;-3.2321,4.866,0;-.5,.866,0;-5.5,.866,0;-8,0,0;-3,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-8,1.7321,0;-3,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.933,-1.116,0;-2.067,-.616,0;-2.25,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-1,3.866,0;-2,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-6.5,.366,0;-1.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.933,6.616,0;-2.799,6.616,0;-3.2321,4.366,0;-3.6651,5.116,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;

Duplicates CHEMBL106724_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	CZAMFKTXCFZWLY-CHPAMIGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-5.78
logP	-1.5872
PSA	284.12
MR	116.645
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.40022
PM7_Total_Energy_ev	-6497.15742
PM7_Electronic_Energy_ev	-60787.92136
PM7_Dipole_Debye	5.07248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	453.4
PM7_COSMO_Volue_cubic_ang	556.81
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.626469148001757
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]-methyl-amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)[O-])CCC[NH+]=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)C
InChI	1/C18H32N8O8/c1-9(28)23-10(4-3-5-22-18(20)21)17(34)26(2)7-13(29)24-11(6-14(30)31)16(33)25-12(8-27)15(19)32/h10-12,27H,3-8H2,1-2H3,(H2,19,32)(H,23,28)(H,24,29)(H,25,33)(H,30,31)(H4,20,21,22)/f/h22-25H,19-21H2
InChI_3D	1S/C18H33N8O8/c1-9(28)23-10(4-3-5-22-18(20)21)17(34)26(2)7-13(29)24-11(6-14(30)31)16(33)25-12(8-27)15(19)32/h10-12,22,27H,3-8,20-21H2,1-2H3,(H2,19,32)(H,23,28)(H,24,29)(H,25,33)(H,30,31)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:8,9,12,13,14,11,10,15,1,18,17,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,32,33,29,30,31/E:(20,21)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2;s6;;s12;s12;;s3s15;s4s11;s5s13;d7s14;s3;s7;s7;s1s18;s2s17;s4s16;s5s9s10;d1;d2;d3;d4;d5;d6;s6;s15;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s34;s19;/rC:;-5,0,0;-9,-1,0;-7.5,.866,0;-2.5,.866,0;-6.5,2.866,0;-2.366,5.366,0;-.5,-.866,0;-2.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-6.5,.866,0;-1.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-2.366,6.366,0;-3.2321,4.866,0;-.5,.866,0;-5.5,.866,0;-8,0,0;-3,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-8,1.7321,0;-3,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.933,-1.116,0;-2.067,-.616,0;-2.25,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-1,3.866,0;-2,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-6.5,.366,0;-1.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.933,6.616,0;-2.799,6.616,0;-3.2321,4.366,0;-3.6651,5.116,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-9.433,2.25,0;-1.067,5.116,0;
Duplicates	CHEMBL106724_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p7.sdf