CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109735 (10476)

Formula C₂₁H₃₉N₃O₆

MW 429.56

InChIKey VOYYEFHEBPGESS-RLYABZBANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.2172

PSA 144.83

MR 115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.31887

PM7_Total_Energy_ev -5439.83056

PM7_Electronic_Energy_ev -51208.8308

PM7_Dipole_Debye 3.99807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev 0.567

PM7_COSMO_Area_square_ang 449.08

PM7_COSMO_Volue_cubic_ang 568.11

PM7_Electron_Affinity_ev -0.567

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 2.0668767767960046

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-4-acetamido-3-hydroxy-6-methyl-heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid

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

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

InChI 1/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/f/h22-24,29H

InChI_3D 1S/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t15-,16-,17-,19-/m0/s1

AuxInfo 1/1/N:8,9,6,7,10,11,5,14,13,12,18,17,19,1,20,15,21,2,16,3,4,24,22,23,25,30,26,27,28,29/E:(1,2)(3,4)(5,6)(29,30)/F:8,9,6,7,10,11,5,14,13,12,18,17,19,1,20,15,21,2,16,3,4,24,22,23,25,30,26,27,29,28/E:(1,2)(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;s2;;;s3s13;s4;s6s7s13;s8s9s14;s10s11s16;s14;s12s20;s2s15;s3s16;s1s20;d1;d2;d3;d4;s4;s21;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;/rC:;-4.5,.866,0;-7,1.7321,0;-8.5,-.134,0;-.5,-.866,0;-5,3.7321,0;-6,4.7321,0;-.5,2.866,0;-1.5,3.866,0;-9.5,1.866,0;-10.5,.866,0;-3.5,.866,0;-6,2.7321,0;-1.5,1.866,0;-6,1.7321,0;-8.5,.866,0;-6,3.7321,0;-1.5,2.866,0;-9.5,.866,0;-1.5,.866,0;-2.5,.866,0;-5,1.7321,0;-7.5,.866,0;-.5,.866,0;1,0,0;-5,0,0;-7.5,2.5981,0;-9.366,-.634,0;-7.634,-.634,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,4.2321,0;-5,3.2321,0;-4.5,3.7321,0;-5.5,4.7321,0;-6.5,4.7321,0;-6,5.2321,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-10,1.866,0;-9,1.866,0;-9.5,2.366,0;-10.5,.366,0;-11,.866,0;-10.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,2.7321,0;-6.5,2.7321,0;-2,1.866,0;-1,1.866,0;-6,1.2321,0;-8.5,1.366,0;-6.5,3.7321,0;-2,2.866,0;-9.5,.366,0;-1.5,.366,0;-2.5,1.366,0;-4.75,2.1651,0;-7.25,.433,0;-.25,1.299,0;-7.634,-1.134,0;-2.933,-.384,0;

Duplicates CHEMBL109735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.sdf

Formula	C₂₁H₃₉N₃O₆
MW	429.56
InChIKey	VOYYEFHEBPGESS-RLYABZBANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.2172
PSA	144.83
MR	115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.31887
PM7_Total_Energy_ev	-5439.83056
PM7_Electronic_Energy_ev	-51208.8308
PM7_Dipole_Debye	3.99807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	0.567
PM7_COSMO_Area_square_ang	449.08
PM7_COSMO_Volue_cubic_ang	568.11
PM7_Electron_Affinity_ev	-0.567
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	2.0668767767960046
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-4-acetamido-3-hydroxy-6-methyl-heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C)NC(CC(C)C)C(CC(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)C[C@@H]([C@@H](NC(=O)C)CC(C)C)O)C
InChI	1/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/f/h22-24,29H
InChI_3D	1S/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t15-,16-,17-,19-/m0/s1
AuxInfo	1/1/N:8,9,6,7,10,11,5,14,13,12,18,17,19,1,20,15,21,2,16,3,4,24,22,23,25,30,26,27,28,29/E:(1,2)(3,4)(5,6)(29,30)/F:8,9,6,7,10,11,5,14,13,12,18,17,19,1,20,15,21,2,16,3,4,24,22,23,25,30,26,27,29,28/E:(1,2)(3,4)(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;s2;;;s3s13;s4;s6s7s13;s8s9s14;s10s11s16;s14;s12s20;s2s15;s3s16;s1s20;d1;d2;d3;d4;s4;s21;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;/rC:;-4.5,.866,0;-7,1.7321,0;-8.5,-.134,0;-.5,-.866,0;-5,3.7321,0;-6,4.7321,0;-.5,2.866,0;-1.5,3.866,0;-9.5,1.866,0;-10.5,.866,0;-3.5,.866,0;-6,2.7321,0;-1.5,1.866,0;-6,1.7321,0;-8.5,.866,0;-6,3.7321,0;-1.5,2.866,0;-9.5,.866,0;-1.5,.866,0;-2.5,.866,0;-5,1.7321,0;-7.5,.866,0;-.5,.866,0;1,0,0;-5,0,0;-7.5,2.5981,0;-9.366,-.634,0;-7.634,-.634,0;-2.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5,4.2321,0;-5,3.2321,0;-4.5,3.7321,0;-5.5,4.7321,0;-6.5,4.7321,0;-6,5.2321,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-10,1.866,0;-9,1.866,0;-9.5,2.366,0;-10.5,.366,0;-11,.866,0;-10.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,2.7321,0;-6.5,2.7321,0;-2,1.866,0;-1,1.866,0;-6,1.2321,0;-8.5,1.366,0;-6.5,3.7321,0;-2,2.866,0;-9.5,.366,0;-1.5,.366,0;-2.5,1.366,0;-4.75,2.1651,0;-7.25,.433,0;-.25,1.299,0;-7.634,-1.134,0;-2.933,-.384,0;
Duplicates	CHEMBL109735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109735.sdf