CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106724_p0 (7124)

Formula C₁₈H₃₂N₈O₈

MW 488.5

InChIKey CZAMFKTXCFZWLY-POVWJBSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 65

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 -6.49

logP -1.8014

PSA 272.63

MR 115.682

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.05442

PM7_Total_Energy_ev -6497.26789

PM7_Electronic_Energy_ev -59652.80834

PM7_Dipole_Debye 10.50111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 458.53

PM7_COSMO_Volue_cubic_ang 572.79

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 9.516

PM7_Global_Hardness_ev 4.758

PM7_Global_Softness_ev 0.2101723413198823

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.1895

PM7_Electrophilicity_ev 1.931312421185372

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

SMILES C(=O)(C)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCN=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)CCCN=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/h23-25,30H,19-21H2

InChI_3D 1S/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)/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:8,9,12,13,14,11,10,15,1,18,17,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,33,32,29,30,31/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:;-5,0,0;-9,-1,0;-7.5,.866,0;-2.5,.866,0;-6.5,2.866,0;-.634,5.366,0;-.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;-.634,6.366,0;.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;-2.067,-.616,0;-2.25,-1.299,0;-2.933,-1.116,0;-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;-2,3.866,0;-1,3.866,0;-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;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;

Duplicates CHEMBL106724_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.sdf

Formula	C₁₈H₃₂N₈O₈
MW	488.5
InChIKey	CZAMFKTXCFZWLY-POVWJBSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	65
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	-6.49
logP	-1.8014
PSA	272.63
MR	115.682
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.05442
PM7_Total_Energy_ev	-6497.26789
PM7_Electronic_Energy_ev	-59652.80834
PM7_Dipole_Debye	10.50111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	458.53
PM7_COSMO_Volue_cubic_ang	572.79
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	9.516
PM7_Global_Hardness_ev	4.758
PM7_Global_Softness_ev	0.2101723413198823
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.1895
PM7_Electrophilicity_ev	1.931312421185372
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]-methyl-amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NC(C(=O)N(C)CC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCN=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)CCCN=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/h23-25,30H,19-21H2
InChI_3D	1S/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)/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:8,9,12,13,14,11,10,15,1,18,17,16,2,6,3,4,5,7,20,21,22,19,23,24,25,26,34,27,28,33,32,29,30,31/E:(20,21)/rA:66cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:;-5,0,0;-9,-1,0;-7.5,.866,0;-2.5,.866,0;-6.5,2.866,0;-.634,5.366,0;-.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;-.634,6.366,0;.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;-2.067,-.616,0;-2.25,-1.299,0;-2.933,-1.116,0;-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;-2,3.866,0;-1,3.866,0;-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;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;
Duplicates	CHEMBL106724_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106724_p0.sdf