CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100677_p0 (721)

Formula C₁₁H₁₇N₃O₅

MW 271.27

InChIKey YBJOBBMCPNXAPT-DXIHCBRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -0.6349

PSA 121.96

MR 64.0649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.91648

PM7_Total_Energy_ev -3615.81317

PM7_Electronic_Energy_ev -24864.82187

PM7_Dipole_Debye 4.74089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 276.86

PM7_COSMO_Volue_cubic_ang 315.25

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.720729025191676

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1N)NC(=O)C)C(=O)N(C)C)C(=O)O

Canonical_SMILES CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1C(=O)N(C)C)C(=O)O

InChI 1/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/f/h13,17H

InChI_3D 1S/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/t6-,8+,9+/m0/s1

AuxInfo 1/1/N:9,10,11,1,5,6,2,8,7,4,3,12,13,14,17,16,15,19,18/E:(2,3)(17,18)/F:9,10,11,1,5,6,2,8,7,4,3,12,13,14,17,16,19,15,18/E:(2,3)/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;;s6;s5s8;s4s10s11;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s19;/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;-.1528,3.7436,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;-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;1.6476,4.6788,0;.7093,5.0246,0;1.3513,5.3209,0;-.2376,4.2363,0;-.0679,3.2508,0;-.6455,3.6587,0;1.1345,-.6803,0;.4706,-1.2363,0;2.0239,1.1399,0;-3.0333,1.7463,0;

Duplicates CHEMBL100677_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.sdf

Formula	C₁₁H₁₇N₃O₅
MW	271.27
InChIKey	YBJOBBMCPNXAPT-DXIHCBRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-0.6349
PSA	121.96
MR	64.0649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.91648
PM7_Total_Energy_ev	-3615.81317
PM7_Electronic_Energy_ev	-24864.82187
PM7_Dipole_Debye	4.74089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	276.86
PM7_COSMO_Volue_cubic_ang	315.25
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.720729025191676
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1N)NC(=O)C)C(=O)N(C)C)C(=O)O
Canonical_SMILES	CC(=O)N[C@@H]1[C@@H](N)C=C(O[C@H]1C(=O)N(C)C)C(=O)O
InChI	1/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/f/h13,17H
InChI_3D	1S/C11H17N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9H,12H2,1-3H3,(H,13,15)(H,17,18)/t6-,8+,9+/m0/s1
AuxInfo	1/1/N:9,10,11,1,5,6,2,8,7,4,3,12,13,14,17,16,15,19,18/E:(2,3)(17,18)/F:9,10,11,1,5,6,2,8,7,4,3,12,13,14,17,16,19,15,18/E:(2,3)/rA:36cCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s4;s6s7;s5;;;s6;s5s8;s4s10s11;d3;d4;d5;s2s7;s3;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s19;/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;-.1528,3.7436,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;-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;1.6476,4.6788,0;.7093,5.0246,0;1.3513,5.3209,0;-.2376,4.2363,0;-.0679,3.2508,0;-.6455,3.6587,0;1.1345,-.6803,0;.4706,-1.2363,0;2.0239,1.1399,0;-3.0333,1.7463,0;
Duplicates	CHEMBL100677_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100677_p0.sdf