CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102643_p7 (2783)

Formula C₁₉H₃₂N₅O₈

MW 458.49

InChIKey XYWBPLHHAZLXAI-HSNXTWFZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.66

logP -0.9389

PSA 232.63

MR 112.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.678

PM7_Total_Energy_ev -6064.06253

PM7_Electronic_Energy_ev -55231.28688

PM7_Dipole_Debye 25.74409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.184

PM7_LUMO_Energy_ev 1.909

PM7_COSMO_Area_square_ang 441.95

PM7_COSMO_Volue_cubic_ang 548.82

PM7_Electron_Affinity_ev -1.909

PM7_Ionization_Energy_ev 5.184

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -1.6375

PM7_Electronigativity_ev 1.6375

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 0.37803556323135484

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)[NH3+])N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CC(=O)N)CC(=O)O)C

InChI 1/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/p-1/fC19H32N5O8/h21-24H,20H2/q-1

InChI_3D 1S/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/p+1/t10-,11-,12-,15-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,29,31,26,28,27,30,32/E:(1,2)(3,4)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5;;s2s11;s3;s4s12;s6s13;s7s8s13;s9s10s15;s1;s15;s3s14;s2s16;s4s17;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s21;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;-2.366,-3.8301,0;.232,-5.3301,0;-3.2321,-6.3301,0;-5.2321,-4.3301,0;-6.2321,-5.3301,0;2.9641,-1.866,0;2.5981,-.5,0;-.5,-.866,0;-.634,-4.8301,0;-4.2321,-5.3301,0;-1,-1.7321,0;1.5981,-2.2321,0;-1.5,-4.3301,0;-3.2321,-5.3301,0;-5.2321,-5.3301,0;2.0981,-1.366,0;-.5,.866,0;1.0981,-3.0981,0;-.134,-2.2321,0;-1,-3.4641,0;-3.2321,-4.3301,0;1,0,0;-2.5,-2.5981,0;.7321,-.7321,0;-2.366,-2.8301,0;.232,-6.3301,0;-2.366,-6.8301,0;1.0981,-4.8301,0;-4.0981,-6.8301,0;-5.7321,-4.3301,0;-4.7321,-4.3301,0;-5.2321,-3.8301,0;-6.2321,-5.8301,0;-6.2321,-4.8301,0;-6.7321,-5.3301,0;2.7141,-2.299,0;3.2141,-1.433,0;3.3971,-2.116,0;3.0311,-.75,0;2.1651,-.25,0;2.8481,-.067,0;-.067,-1.116,0;-.933,-.616,0;-.884,-5.2631,0;-.384,-4.3971,0;-4.2321,-5.8301,0;-4.2321,-4.8301,0;-1.433,-1.4821,0;2.0311,-2.4821,0;-1.75,-4.7631,0;-2.7321,-5.3301,0;-5.2321,-5.8301,0;1.6651,-1.116,0;-.25,1.299,0;-1,.866,0;1.5311,-3.3481,0;.8481,-3.5311,0;-.134,-2.7321,0;-.5,-3.4641,0;-3.6651,-4.0801,0;.6651,-2.8481,0;

Duplicates CHEMBL102643_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.sdf

Formula	C₁₉H₃₂N₅O₈
MW	458.49
InChIKey	XYWBPLHHAZLXAI-HSNXTWFZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.66
logP	-0.9389
PSA	232.63
MR	112.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.678
PM7_Total_Energy_ev	-6064.06253
PM7_Electronic_Energy_ev	-55231.28688
PM7_Dipole_Debye	25.74409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.184
PM7_LUMO_Energy_ev	1.909
PM7_COSMO_Area_square_ang	441.95
PM7_COSMO_Volue_cubic_ang	548.82
PM7_Electron_Affinity_ev	-1.909
PM7_Ionization_Energy_ev	5.184
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-1.6375
PM7_Electronigativity_ev	1.6375
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	0.37803556323135484
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)[NH3+])N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CC(=O)N)CC(=O)O)C
InChI	1/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/p-1/fC19H32N5O8/h21-24H,20H2/q-1
InChI_3D	1S/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/p+1/t10-,11-,12-,15-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,29,31,26,28,27,30,32/E:(1,2)(3,4)(26,27)(31,32)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5;;s2s11;s3;s4s12;s6s13;s7s8s13;s9s10s15;s1;s15;s3s14;s2s16;s4s17;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s21;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;-2.366,-3.8301,0;.232,-5.3301,0;-3.2321,-6.3301,0;-5.2321,-4.3301,0;-6.2321,-5.3301,0;2.9641,-1.866,0;2.5981,-.5,0;-.5,-.866,0;-.634,-4.8301,0;-4.2321,-5.3301,0;-1,-1.7321,0;1.5981,-2.2321,0;-1.5,-4.3301,0;-3.2321,-5.3301,0;-5.2321,-5.3301,0;2.0981,-1.366,0;-.5,.866,0;1.0981,-3.0981,0;-.134,-2.2321,0;-1,-3.4641,0;-3.2321,-4.3301,0;1,0,0;-2.5,-2.5981,0;.7321,-.7321,0;-2.366,-2.8301,0;.232,-6.3301,0;-2.366,-6.8301,0;1.0981,-4.8301,0;-4.0981,-6.8301,0;-5.7321,-4.3301,0;-4.7321,-4.3301,0;-5.2321,-3.8301,0;-6.2321,-5.8301,0;-6.2321,-4.8301,0;-6.7321,-5.3301,0;2.7141,-2.299,0;3.2141,-1.433,0;3.3971,-2.116,0;3.0311,-.75,0;2.1651,-.25,0;2.8481,-.067,0;-.067,-1.116,0;-.933,-.616,0;-.884,-5.2631,0;-.384,-4.3971,0;-4.2321,-5.8301,0;-4.2321,-4.8301,0;-1.433,-1.4821,0;2.0311,-2.4821,0;-1.75,-4.7631,0;-2.7321,-5.3301,0;-5.2321,-5.8301,0;1.6651,-1.116,0;-.25,1.299,0;-1,.866,0;1.5311,-3.3481,0;.8481,-3.5311,0;-.134,-2.7321,0;-.5,-3.4641,0;-3.6651,-4.0801,0;.6651,-2.8481,0;
Duplicates	CHEMBL102643_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p7.sdf