CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109876 (10647)

Formula C₁₇H₃₁N₃O₆

MW 373.45

InChIKey BRIGIKGUSAHAGE-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.5008

PSA 133.83

MR 95.2849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.12298

PM7_Total_Energy_ev -4839.32026

PM7_Electronic_Energy_ev -40987.17553

PM7_Dipole_Debye 5.87759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 394.52

PM7_COSMO_Volue_cubic_ang 476.79

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.074

PM7_Global_Hardness_ev 5.037

PM7_Global_Softness_ev 0.1985308715505261

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.25925

PM7_Electrophilicity_ev 2.0749636688505064

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoate

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)CC(C)C)CO

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

InChI 1/C17H31N3O6/c1-9(2)7-12(19-16(24)13(8-21)18-11(5)22)15(23)20-14(10(3)4)17(25)26-6/h9-10,12-14,21H,7-8H2,1-6H3,(H,18,22)(H,19,24)(H,20,23)/f/h18-20H

InChI_3D 1S/C17H31N3O6/c1-9(2)7-12(19-16(24)13(8-21)18-11(5)22)15(23)20-14(10(3)4)17(25)26-6/h9-10,12-14,21H,7-8H2,1-6H3,(H,18,22)(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1

AuxInfo 1/1/N:6,7,8,9,5,10,11,12,16,17,1,14,13,15,3,2,4,18,19,20,25,21,23,22,24,26/E:(1,2)(3,4)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;;s2s12;s3s11;s4;s6s7s11;s8s9s15;s1s13;s2s14;s3s15;d1;d2;d3;d4;s12;s4s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;/rC:;-1.5,1.866,0;-1.634,3.366,0;-3.134,5.232,0;-.5,-.866,0;1.366,2.366,0;2.366,3.366,0;-4.134,3.232,0;-3.134,2.232,0;-4,6.732,0;.366,3.366,0;-2.5,.866,0;-1.5,.866,0;-.634,3.366,0;-3.134,4.232,0;1.366,3.366,0;-3.134,3.232,0;-.5,.866,0;-.634,2.366,0;-2.134,4.2321,0;1,0,0;-2.366,2.366,0;-2.134,2.5,0;-2.268,5.7321,0;-3.5,.866,0;-4,5.732,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.866,2.366,0;1.866,2.366,0;1.366,1.866,0;2.366,2.866,0;2.366,3.866,0;2.866,3.366,0;-4.134,2.732,0;-4.134,3.732,0;-4.634,3.232,0;-3.634,2.232,0;-2.634,2.2321,0;-3.134,1.732,0;-4.5,6.732,0;-3.5,6.732,0;-4,7.232,0;.366,2.866,0;.366,3.866,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-.634,3.866,0;-3.634,4.232,0;1.366,3.866,0;-2.634,3.2321,0;-.25,1.299,0;-.201,2.116,0;-1.884,4.6651,0;-3.75,.433,0;

Duplicates CHEMBL109876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.sdf

Formula	C₁₇H₃₁N₃O₆
MW	373.45
InChIKey	BRIGIKGUSAHAGE-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.5008
PSA	133.83
MR	95.2849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.12298
PM7_Total_Energy_ev	-4839.32026
PM7_Electronic_Energy_ev	-40987.17553
PM7_Dipole_Debye	5.87759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	394.52
PM7_COSMO_Volue_cubic_ang	476.79
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.074
PM7_Global_Hardness_ev	5.037
PM7_Global_Softness_ev	0.1985308715505261
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.25925
PM7_Electrophilicity_ev	2.0749636688505064
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoate
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)CC(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)CC(C)C)NC(=O)C
InChI	1/C17H31N3O6/c1-9(2)7-12(19-16(24)13(8-21)18-11(5)22)15(23)20-14(10(3)4)17(25)26-6/h9-10,12-14,21H,7-8H2,1-6H3,(H,18,22)(H,19,24)(H,20,23)/f/h18-20H
InChI_3D	1S/C17H31N3O6/c1-9(2)7-12(19-16(24)13(8-21)18-11(5)22)15(23)20-14(10(3)4)17(25)26-6/h9-10,12-14,21H,7-8H2,1-6H3,(H,18,22)(H,19,24)(H,20,23)/t12-,13-,14-/m0/s1
AuxInfo	1/1/N:6,7,8,9,5,10,11,12,16,17,1,14,13,15,3,2,4,18,19,20,25,21,23,22,24,26/E:(1,2)(3,4)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;;s2s12;s3s11;s4;s6s7s11;s8s9s15;s1s13;s2s14;s3s15;d1;d2;d3;d4;s12;s4s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;/rC:;-1.5,1.866,0;-1.634,3.366,0;-3.134,5.232,0;-.5,-.866,0;1.366,2.366,0;2.366,3.366,0;-4.134,3.232,0;-3.134,2.232,0;-4,6.732,0;.366,3.366,0;-2.5,.866,0;-1.5,.866,0;-.634,3.366,0;-3.134,4.232,0;1.366,3.366,0;-3.134,3.232,0;-.5,.866,0;-.634,2.366,0;-2.134,4.2321,0;1,0,0;-2.366,2.366,0;-2.134,2.5,0;-2.268,5.7321,0;-3.5,.866,0;-4,5.732,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.866,2.366,0;1.866,2.366,0;1.366,1.866,0;2.366,2.866,0;2.366,3.866,0;2.866,3.366,0;-4.134,2.732,0;-4.134,3.732,0;-4.634,3.232,0;-3.634,2.232,0;-2.634,2.2321,0;-3.134,1.732,0;-4.5,6.732,0;-3.5,6.732,0;-4,7.232,0;.366,2.866,0;.366,3.866,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-.634,3.866,0;-3.634,4.232,0;1.366,3.866,0;-2.634,3.2321,0;-.25,1.299,0;-.201,2.116,0;-1.884,4.6651,0;-3.75,.433,0;
Duplicates	CHEMBL109876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109876.sdf