CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112103 (13241)

Formula C₁₇H₂₃N₃O₆

MW 365.39

InChIKey GJBNZUJANWUXPU-HLRJCWJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

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 -0.34

logP 0.8159

PSA 144.83

MR 93.3352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.53777

PM7_Total_Energy_ev -4730.48998

PM7_Electronic_Energy_ev -34706.30236

PM7_Dipole_Debye 3.67146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 393.11

PM7_COSMO_Volue_cubic_ang 436.07

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.9664958338122056

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)C(C)C)NC(=O)C(CO)NC(=O)C

Canonical_SMILES OC[C@@H](C(=O)Nc1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)C

InChI 1/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/f/h18-20,25H

InChI_3D 1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,17,8,5,6,15,16,7,9,10,20,18,19,26,22,21,23,24,25/E:(1,2)(4,5)(6,7)(25,26)/F:12,13,11,1,2,3,4,14,17,8,5,6,15,16,7,9,10,20,18,19,26,22,21,23,25,24/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;;;;s9s14;s10;s12s13s16;s6s9;s7s16;s8s15;d7;d8;d9;d10;s10;s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.366,5.3764,0;-.866,3.5104,0;1.866,-2.5,0;-3.366,5.3764,0;-.134,-3.5,0;-1.134,-2.5,0;-.866,5.5104,0;-.866,4.5104,0;.866,-2.5,0;-.134,-2.5,0;0,3.0104,0;.866,-1.5,0;-1.866,4.5104,0;-.866,-1.5,0;-1.866,6.2425,0;-1.7321,3.0104,0;2.366,-1.634,0;2.366,-3.366,0;-.866,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,5.8764,0;-3.366,4.8764,0;-3.866,5.3764,0;.366,-3.5,0;-.634,-3.5,0;-.134,-4,0;-1.134,-3,0;-1.134,-2,0;-1.634,-2.5,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;.866,-3,0;-.134,-2,0;.433,3.2604,0;1.299,-1.25,0;-2.116,4.0774,0;2.866,-3.366,0;-.433,6.7604,0;

Duplicates CHEMBL112103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.sdf

Formula	C₁₇H₂₃N₃O₆
MW	365.39
InChIKey	GJBNZUJANWUXPU-HLRJCWJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
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	-0.34
logP	0.8159
PSA	144.83
MR	93.3352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.53777
PM7_Total_Energy_ev	-4730.48998
PM7_Electronic_Energy_ev	-34706.30236
PM7_Dipole_Debye	3.67146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	393.11
PM7_COSMO_Volue_cubic_ang	436.07
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.9664958338122056
OPENEYE_Name	(2~{S})-2-[[4-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]benzoyl]amino]-3-methyl-butanoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)C(C)C)NC(=O)C(CO)NC(=O)C
Canonical_SMILES	OC[C@@H](C(=O)Nc1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)C
InChI	1/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/f/h18-20,25H
InChI_3D	1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,17,8,5,6,15,16,7,9,10,20,18,19,26,22,21,23,24,25/E:(1,2)(4,5)(6,7)(25,26)/F:12,13,11,1,2,3,4,14,17,8,5,6,15,16,7,9,10,20,18,19,26,22,21,23,25,24/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;;;;s9s14;s10;s12s13s16;s6s9;s7s16;s8s15;d7;d8;d9;d10;s10;s14;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.366,5.3764,0;-.866,3.5104,0;1.866,-2.5,0;-3.366,5.3764,0;-.134,-3.5,0;-1.134,-2.5,0;-.866,5.5104,0;-.866,4.5104,0;.866,-2.5,0;-.134,-2.5,0;0,3.0104,0;.866,-1.5,0;-1.866,4.5104,0;-.866,-1.5,0;-1.866,6.2425,0;-1.7321,3.0104,0;2.366,-1.634,0;2.366,-3.366,0;-.866,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,5.8764,0;-3.366,4.8764,0;-3.866,5.3764,0;.366,-3.5,0;-.634,-3.5,0;-.134,-4,0;-1.134,-3,0;-1.134,-2,0;-1.634,-2.5,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;.866,-3,0;-.134,-2,0;.433,3.2604,0;1.299,-1.25,0;-2.116,4.0774,0;2.866,-3.366,0;-.433,6.7604,0;
Duplicates	CHEMBL112103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112103.sdf