CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100637_p7 (679)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey FUWOAWGBBOGTCF-MNZMCXTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -2.0033

PSA 132.37

MR 60.4213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.73155

PM7_Total_Energy_ev -3465.13994

PM7_Electronic_Energy_ev -22911.24544

PM7_Dipole_Debye 12.5733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 257.63

PM7_COSMO_Volue_cubic_ang 289.08

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.391080137630867

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-azaniumyl-2-(methylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylate

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

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

InChI 1/C10H15N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8H,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/f/h11-13H

InChI_3D 1S/C10H15N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8H,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p+1/t5-,7+,8+/m0/s1

AuxInfo 1/1/N:9,10,1,5,6,2,8,7,4,3,11,12,13,16,15,14,18,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;s6;s4s10;s5s8;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4725,3.1448,0;2.4945,-.0965,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;1.1784,4.8517,0;.642,-.7667,0;.8327,3.9134,0;1.8525,.6702,0;-1.7379,3.0001,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;-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;.7093,5.0246,0;1.6476,4.6788,0;1.3513,5.3209,0;.2587,-1.0877,0;.9631,-1.15,0;.34,3.8285,0;2.0239,1.1399,0;1.0254,-.4456,0;

Duplicates CHEMBL100637_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	FUWOAWGBBOGTCF-MNZMCXTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-2.0033
PSA	132.37
MR	60.4213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.73155
PM7_Total_Energy_ev	-3465.13994
PM7_Electronic_Energy_ev	-22911.24544
PM7_Dipole_Debye	12.5733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	257.63
PM7_COSMO_Volue_cubic_ang	289.08
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.391080137630867
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-azaniumyl-2-(methylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylate
SMILES	C1=C(OC(C(C1[NH3+])NC(=O)C)C(=O)NC)C(=O)[O-]
Canonical_SMILES	CNC(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O
InChI	1/C10H15N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8H,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/f/h11-13H
InChI_3D	1S/C10H15N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8H,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p+1/t5-,7+,8+/m0/s1
AuxInfo	1/1/N:9,10,1,5,6,2,8,7,4,3,11,12,13,16,15,14,18,17/E:(16,17)/F:m/E:m/rA:33cCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;s6;s4s10;s5s8;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;1.4725,3.1448,0;2.4945,-.0965,0;;.8675,1.5027,0;.8675,.4975,0;3.4795,.0762,0;1.1784,4.8517,0;.642,-.7667,0;.8327,3.9134,0;1.8525,.6702,0;-1.7379,3.0001,0;2.458,3.3146,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;-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;.7093,5.0246,0;1.6476,4.6788,0;1.3513,5.3209,0;.2587,-1.0877,0;.9631,-1.15,0;.34,3.8285,0;2.0239,1.1399,0;1.0254,-.4456,0;
Duplicates	CHEMBL100637_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100637_p7.sdf