CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101842_p7 (1981)

Formula C₁₆H₂₇N₃O₅

MW 341.41

InChIKey FIZVYICXTDGLOE-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP -0.1015

PSA 123.58

MR 89.3576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.01442

PM7_Total_Energy_ev -4364.56217

PM7_Electronic_Energy_ev -35780.98443

PM7_Dipole_Debye 13.72149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 361.28

PM7_COSMO_Volue_cubic_ang 421.24

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.1851547934481514

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-azaniumyl-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2~{H}-pyran-6-carboxylate

SMILES C1=C(OC(C(C1[NH3+])NC(=O)C)C(=O)N(CCC)CCCC)C(=O)[O-]

Canonical_SMILES CCCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CCC

InChI 1/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/f/h17-18H

InChI_3D 1S/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/p+1/t11-,13+,14+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,14,15,16,1,5,6,2,8,7,4,3,17,18,19,22,21,20,24,23/E:(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;;s10;s11;s12;s13;s14;s6;s5s8;s4s15s16;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.3856,2.3732,0;1.4725,3.1448,0;2.4945,-.0965,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;2.2156,7.6667,0;-1.308,4.5593,0;1.8699,6.7284,0;-1.1382,3.5738,0;1.5242,5.79,0;-.1528,3.7436,0;1.1784,4.8517,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;-2.3886,3.3732,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-3.2502,1.8707,0;-1.3001,.2469,0;-.321,-.3833,0;1.3597,1.4149,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.7464,7.8396,0;2.6848,7.4939,0;2.3884,8.1359,0;-1.8008,4.4744,0;-1.3929,5.052,0;-.8153,4.6442,0;2.339,6.5555,0;1.4007,6.9012,0;-1.0533,3.0811,0;-1.631,3.4889,0;1.9933,5.6172,0;1.055,5.9629,0;-.2376,4.2363,0;-.0679,3.2508,0;.7093,5.0246,0;1.6476,4.6788,0;.2587,-1.0877,0;.9631,-1.15,0;2.0239,1.1399,0;1.0254,-.4456,0;

Duplicates CHEMBL101842_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.sdf

Formula	C₁₆H₂₇N₃O₅
MW	341.41
InChIKey	FIZVYICXTDGLOE-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	-0.1015
PSA	123.58
MR	89.3576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.01442
PM7_Total_Energy_ev	-4364.56217
PM7_Electronic_Energy_ev	-35780.98443
PM7_Dipole_Debye	13.72149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	361.28
PM7_COSMO_Volue_cubic_ang	421.24
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.1851547934481514
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-azaniumyl-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2~{H}-pyran-6-carboxylate
SMILES	C1=C(OC(C(C1[NH3+])NC(=O)C)C(=O)N(CCC)CCCC)C(=O)[O-]
Canonical_SMILES	CCCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CCC
InChI	1/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/f/h17-18H
InChI_3D	1S/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/p+1/t11-,13+,14+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,14,15,16,1,5,6,2,8,7,4,3,17,18,19,22,21,20,24,23/E:(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;;s10;s11;s12;s13;s14;s6;s5s8;s4s15s16;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.3856,2.3732,0;1.4725,3.1448,0;2.4945,-.0965,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;2.2156,7.6667,0;-1.308,4.5593,0;1.8699,6.7284,0;-1.1382,3.5738,0;1.5242,5.79,0;-.1528,3.7436,0;1.1784,4.8517,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;-2.3886,3.3732,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-3.2502,1.8707,0;-1.3001,.2469,0;-.321,-.3833,0;1.3597,1.4149,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.7464,7.8396,0;2.6848,7.4939,0;2.3884,8.1359,0;-1.8008,4.4744,0;-1.3929,5.052,0;-.8153,4.6442,0;2.339,6.5555,0;1.4007,6.9012,0;-1.0533,3.0811,0;-1.631,3.4889,0;1.9933,5.6172,0;1.055,5.9629,0;-.2376,4.2363,0;-.0679,3.2508,0;.7093,5.0246,0;1.6476,4.6788,0;.2587,-1.0877,0;.9631,-1.15,0;2.0239,1.1399,0;1.0254,-.4456,0;
Duplicates	CHEMBL101842_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101842_p7.sdf