CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112251 (13416)

Formula C₁₅H₂₇N₃O₆

MW 345.39

InChIKey XNEGBBIMDWIDEO-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 3

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 -305.4057

PM7_Total_Energy_ev -4539.87253

PM7_Electronic_Energy_ev -35806.28044

PM7_Dipole_Debye 2.28975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 362.23

PM7_COSMO_Volue_cubic_ang 433.11

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 10.262

PM7_Global_Hardness_ev 5.131

PM7_Global_Softness_ev 0.19489378288832587

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.28275

PM7_Electrophilicity_ev 2.242370785421945

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

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

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

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

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

AuxInfo 1/1/N:6,7,8,5,9,10,11,15,1,13,12,14,3,2,4,16,17,18,24,19,21,20,22,23/E:(2,3)(23,24)/F:6,7,8,5,9,10,11,15,1,13,12,14,3,2,4,16,17,18,24,19,21,20,23,22/E:(2,3)/rA:51cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s6;s9;;s2s11;s3s10;s4;s7s8s14;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;2.866,2.9641,0;4.7321,4.4641,0;-.5,-.866,0;-.5981,4.9641,0;2.7321,5.4641,0;3.7321,6.4641,0;.2679,4.4641,0;1.134,3.9641,0;-.866,2.2321,0;0,1.7321,0;2,3.4641,0;3.7321,4.4641,0;3.7321,5.4641,0;-.5,.866,0;1.5,2.5981,0;3.7321,3.4641,0;1,0,0;0,3.4641,0;2.866,1.9641,0;5.2321,5.3301,0;5.2321,3.5981,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.3481,5.3971,0;-1.0311,5.2141,0;-.8481,4.5311,0;2.7321,4.9641,0;2.7321,5.9641,0;2.2321,5.4641,0;4.2321,6.4641,0;3.2321,6.4641,0;3.7321,6.9641,0;.5179,4.8971,0;.0179,4.0311,0;1.384,4.3971,0;.884,3.5311,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;2.25,3.8971,0;3.2321,4.4641,0;4.2321,5.4641,0;-1,.866,0;1.75,2.1651,0;4.1651,3.2141,0;5.7321,3.5981,0;-2.1651,2.4821,0;

Duplicates CHEMBL112251

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.sdf

Formula	C₁₅H₂₇N₃O₆
MW	345.39
InChIKey	XNEGBBIMDWIDEO-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	3
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	-305.4057
PM7_Total_Energy_ev	-4539.87253
PM7_Electronic_Energy_ev	-35806.28044
PM7_Dipole_Debye	2.28975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	362.23
PM7_COSMO_Volue_cubic_ang	433.11
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	10.262
PM7_Global_Hardness_ev	5.131
PM7_Global_Softness_ev	0.19489378288832587
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.28275
PM7_Electrophilicity_ev	2.242370785421945
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]pentanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC)CO
Canonical_SMILES	CCC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)C)CO
InChI	1/C15H27N3O6/c1-5-6-10(13(21)18-12(8(2)3)15(23)24)17-14(22)11(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,22)(H,18,21)(H,23,24)/f/h16-18,23H
InChI_3D	1S/C15H27N3O6/c1-5-6-10(13(21)18-12(8(2)3)15(23)24)17-14(22)11(7-19)16-9(4)20/h8,10-12,19H,5-7H2,1-4H3,(H,16,20)(H,17,22)(H,18,21)(H,23,24)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:6,7,8,5,9,10,11,15,1,13,12,14,3,2,4,16,17,18,24,19,21,20,22,23/E:(2,3)(23,24)/F:6,7,8,5,9,10,11,15,1,13,12,14,3,2,4,16,17,18,24,19,21,20,23,22/E:(2,3)/rA:51cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s6;s9;;s2s11;s3s10;s4;s7s8s14;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;2.866,2.9641,0;4.7321,4.4641,0;-.5,-.866,0;-.5981,4.9641,0;2.7321,5.4641,0;3.7321,6.4641,0;.2679,4.4641,0;1.134,3.9641,0;-.866,2.2321,0;0,1.7321,0;2,3.4641,0;3.7321,4.4641,0;3.7321,5.4641,0;-.5,.866,0;1.5,2.5981,0;3.7321,3.4641,0;1,0,0;0,3.4641,0;2.866,1.9641,0;5.2321,5.3301,0;5.2321,3.5981,0;-1.7321,2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.3481,5.3971,0;-1.0311,5.2141,0;-.8481,4.5311,0;2.7321,4.9641,0;2.7321,5.9641,0;2.2321,5.4641,0;4.2321,6.4641,0;3.2321,6.4641,0;3.7321,6.9641,0;.5179,4.8971,0;.0179,4.0311,0;1.384,4.3971,0;.884,3.5311,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;2.25,3.8971,0;3.2321,4.4641,0;4.2321,5.4641,0;-1,.866,0;1.75,2.1651,0;4.1651,3.2141,0;5.7321,3.5981,0;-2.1651,2.4821,0;
Duplicates	CHEMBL112251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112251.sdf