CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112042 (13161)

Formula C₁₈H₃₃N₃O₆

MW 387.48

InChIKey ICHBPTKZPGWIQA-IUIWHZDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

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 0.69

logP 1.1926

PSA 144.83

MR 100.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.01845

PM7_Total_Energy_ev -4989.65197

PM7_Electronic_Energy_ev -43344.07265

PM7_Dipole_Debye 6.45649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 408.39

PM7_COSMO_Volue_cubic_ang 493.95

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.004

PM7_Global_Hardness_ev 5.002

PM7_Global_Softness_ev 0.19992003198720512

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.2505

PM7_Electrophilicity_ev 2.1437585965613755

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4,4-dimethyl-pentanoic acid

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

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

InChI 1/C18H33N3O6/c1-10(2)7-12(20-16(25)14(9-22)19-11(3)23)15(24)21-13(17(26)27)8-18(4,5)6/h10,12-14,22H,7-9H2,1-6H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/f/h19-21,26H

InChI_3D 1S/C18H33N3O6/c1-10(2)7-12(20-16(25)14(9-22)19-11(3)23)15(24)21-13(17(26)27)8-18(4,5)6/h10,12-14,22H,7-9H2,1-6H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t12-,13-,14-/m0/s1

AuxInfo 1/1/N:6,7,5,8,9,10,11,12,13,17,1,15,16,14,3,2,4,18,19,20,21,27,22,24,23,25,26/E:(1,2)(4,5,6)(26,27)/F:6,7,5,8,9,10,11,12,13,17,1,15,16,14,3,2,4,18,19,20,21,27,22,24,23,26,25/E:(1,2)(4,5,6)/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;;;s2s13;s3s11;s4s12;s6s7s11;s8s9s10s12;s1s14;s2s15;s3s16;d1;d2;d3;d4;s4;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s26;s27;/rC:;-1.5,1.866,0;-1.634,3.366,0;-4.134,4.232,0;-.5,-.866,0;1.366,2.366,0;2.366,3.366,0;-3.134,7.232,0;-4.134,6.232,0;-2.134,6.2321,0;.366,3.366,0;-3.134,5.232,0;-2.5,.866,0;-1.5,.866,0;-.634,3.366,0;-3.134,4.232,0;1.366,3.366,0;-3.134,6.232,0;-.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;-4.634,3.366,0;-4.634,5.0981,0;-3.5,.866,0;-.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;-2.634,7.232,0;-3.634,7.232,0;-3.134,7.732,0;-4.134,5.732,0;-4.134,6.732,0;-4.634,6.232,0;-2.134,5.7321,0;-2.134,6.7321,0;-1.634,6.2321,0;.366,2.866,0;.366,3.866,0;-2.634,5.232,0;-3.634,5.232,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.634,3.866,0;-3.134,3.732,0;1.366,3.866,0;-.25,1.299,0;-.201,2.116,0;-1.884,4.6651,0;-5.134,5.0981,0;-3.75,1.299,0;

Duplicates CHEMBL112042

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.sdf

Formula	C₁₈H₃₃N₃O₆
MW	387.48
InChIKey	ICHBPTKZPGWIQA-IUIWHZDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
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	0.69
logP	1.1926
PSA	144.83
MR	100.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.01845
PM7_Total_Energy_ev	-4989.65197
PM7_Electronic_Energy_ev	-43344.07265
PM7_Dipole_Debye	6.45649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	408.39
PM7_COSMO_Volue_cubic_ang	493.95
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.004
PM7_Global_Hardness_ev	5.002
PM7_Global_Softness_ev	0.19992003198720512
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.2505
PM7_Electrophilicity_ev	2.1437585965613755
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4,4-dimethyl-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)(C)C)CC(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)(C)C)CC(C)C)NC(=O)C
InChI	1/C18H33N3O6/c1-10(2)7-12(20-16(25)14(9-22)19-11(3)23)15(24)21-13(17(26)27)8-18(4,5)6/h10,12-14,22H,7-9H2,1-6H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/f/h19-21,26H
InChI_3D	1S/C18H33N3O6/c1-10(2)7-12(20-16(25)14(9-22)19-11(3)23)15(24)21-13(17(26)27)8-18(4,5)6/h10,12-14,22H,7-9H2,1-6H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t12-,13-,14-/m0/s1
AuxInfo	1/1/N:6,7,5,8,9,10,11,12,13,17,1,15,16,14,3,2,4,18,19,20,21,27,22,24,23,25,26/E:(1,2)(4,5,6)(26,27)/F:6,7,5,8,9,10,11,12,13,17,1,15,16,14,3,2,4,18,19,20,21,27,22,24,23,26,25/E:(1,2)(4,5,6)/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;;;;;;s2s13;s3s11;s4s12;s6s7s11;s8s9s10s12;s1s14;s2s15;s3s16;d1;d2;d3;d4;s4;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s26;s27;/rC:;-1.5,1.866,0;-1.634,3.366,0;-4.134,4.232,0;-.5,-.866,0;1.366,2.366,0;2.366,3.366,0;-3.134,7.232,0;-4.134,6.232,0;-2.134,6.2321,0;.366,3.366,0;-3.134,5.232,0;-2.5,.866,0;-1.5,.866,0;-.634,3.366,0;-3.134,4.232,0;1.366,3.366,0;-3.134,6.232,0;-.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;-4.634,3.366,0;-4.634,5.0981,0;-3.5,.866,0;-.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;-2.634,7.232,0;-3.634,7.232,0;-3.134,7.732,0;-4.134,5.732,0;-4.134,6.732,0;-4.634,6.232,0;-2.134,5.7321,0;-2.134,6.7321,0;-1.634,6.2321,0;.366,2.866,0;.366,3.866,0;-2.634,5.232,0;-3.634,5.232,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.634,3.866,0;-3.134,3.732,0;1.366,3.866,0;-.25,1.299,0;-.201,2.116,0;-1.884,4.6651,0;-5.134,5.0981,0;-3.75,1.299,0;
Duplicates	CHEMBL112042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112042.sdf