CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111804 (12895)

Formula C₁₅H₂₇N₃O₆

MW 345.39

InChIKey PIIMMQFEWJJSRB-LWDTURGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

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 -0.62

logP 0.1664

PSA 144.83

MR 86.1577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.07289

PM7_Total_Energy_ev -4539.71493

PM7_Electronic_Energy_ev -35638.12623

PM7_Dipole_Debye 6.134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 428.12

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 9.843

PM7_Global_Hardness_ev 4.9215

PM7_Global_Softness_ev 0.203190084323885

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.230375

PM7_Electrophilicity_ev 2.259061287209184

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

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

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

InChI 1/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/f/h16-18,23H

InChI_3D 1S/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:6,7,8,5,9,10,11,15,1,14,13,12,3,2,4,16,18,17,24,19,21,20,22,23/E:(2,3)(23,24)/F:6,7,8,5,9,10,11,15,1,14,13,12,3,2,4,16,18,17,24,19,21,20,23,22/E:(2,3)/rA:51cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s6;;;s2s11;s3s10;s4s9;s7s8s10;s1s12;s2s13;s3s14;d1;d2;d3;d4;s4;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;/rC:;.5,2.5981,0;1.134,3.9641,0;1.5,6.3301,0;-.5,-.866,0;3.7321,6.4641,0;3.2321,1.5981,0;4.5981,1.9641,0;2.866,5.9641,0;2.866,2.9641,0;-.866,2.2321,0;0,1.7321,0;2,3.4641,0;2,5.4641,0;3.7321,2.4641,0;-.5,.866,0;1.5,2.5981,0;1.134,4.9641,0;1,0,0;0,3.4641,0;.2679,3.4641,0;2,7.1962,0;.5,6.3301,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.9821,6.0311,0;3.4821,6.8971,0;4.1651,6.7141,0;2.799,1.8481,0;3.6651,1.3481,0;2.9821,1.1651,0;4.3481,1.5311,0;4.8481,2.3971,0;5.0311,1.7141,0;3.116,5.5311,0;2.616,6.3971,0;2.616,2.5311,0;3.116,3.3971,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;2.25,3.8971,0;2.25,5.0311,0;3.9821,2.8971,0;-1,.866,0;1.75,2.1651,0;.701,5.2141,0;.25,6.7631,0;-2.1651,2.4821,0;

Duplicates CHEMBL111804

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.sdf

Formula	C₁₅H₂₇N₃O₆
MW	345.39
InChIKey	PIIMMQFEWJJSRB-LWDTURGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
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	-0.62
logP	0.1664
PSA	144.83
MR	86.1577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.07289
PM7_Total_Energy_ev	-4539.71493
PM7_Electronic_Energy_ev	-35638.12623
PM7_Dipole_Debye	6.134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	428.12
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	9.843
PM7_Global_Hardness_ev	4.9215
PM7_Global_Softness_ev	0.203190084323885
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.230375
PM7_Electrophilicity_ev	2.259061287209184
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]butanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)CC)CC(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC)CC(C)C)NC(=O)C
InChI	1/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/f/h16-18,23H
InChI_3D	1S/C15H27N3O6/c1-5-10(15(23)24)17-13(21)11(6-8(2)3)18-14(22)12(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,23,24)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:6,7,8,5,9,10,11,15,1,14,13,12,3,2,4,16,18,17,24,19,21,20,22,23/E:(2,3)(23,24)/F:6,7,8,5,9,10,11,15,1,14,13,12,3,2,4,16,18,17,24,19,21,20,23,22/E:(2,3)/rA:51cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s6;;;s2s11;s3s10;s4s9;s7s8s10;s1s12;s2s13;s3s14;d1;d2;d3;d4;s4;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;/rC:;.5,2.5981,0;1.134,3.9641,0;1.5,6.3301,0;-.5,-.866,0;3.7321,6.4641,0;3.2321,1.5981,0;4.5981,1.9641,0;2.866,5.9641,0;2.866,2.9641,0;-.866,2.2321,0;0,1.7321,0;2,3.4641,0;2,5.4641,0;3.7321,2.4641,0;-.5,.866,0;1.5,2.5981,0;1.134,4.9641,0;1,0,0;0,3.4641,0;.2679,3.4641,0;2,7.1962,0;.5,6.3301,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.9821,6.0311,0;3.4821,6.8971,0;4.1651,6.7141,0;2.799,1.8481,0;3.6651,1.3481,0;2.9821,1.1651,0;4.3481,1.5311,0;4.8481,2.3971,0;5.0311,1.7141,0;3.116,5.5311,0;2.616,6.3971,0;2.616,2.5311,0;3.116,3.3971,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;2.25,3.8971,0;2.25,5.0311,0;3.9821,2.8971,0;-1,.866,0;1.75,2.1651,0;.701,5.2141,0;.25,6.7631,0;-2.1651,2.4821,0;
Duplicates	CHEMBL111804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111804.sdf