CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03321_p0 (3606)

Formula C₁₁H₁₈N₂O₇

MW 290.27

InChIKey NKENBBIXEGPQLS-GIVOXQBKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.37

logP -2.009

PSA 162.34

MR 64.4543

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.71373

PM7_Total_Energy_ev -4033.61966

PM7_Electronic_Energy_ev -27671.00729

PM7_Dipole_Debye 5.48705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 292.52

PM7_COSMO_Volue_cubic_ang 323.71

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 9.27

PM7_Global_Hardness_ev 4.635

PM7_Global_Softness_ev 0.21574973031283712

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.15875

PM7_Electrophilicity_ev 2.8544483279395902

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-4-amino-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

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

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

InChI 1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/f/h13,18H

InChI_3D 1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

AuxInfo 1/1/N:8,1,9,4,5,11,2,6,10,7,3,12,13,18,15,20,19,14,17,16/E:(18,19)/F:8,1,9,4,5,11,2,6,10,7,3,12,13,18,15,20,19,17,14,16/rA:38cCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s5;s4s6;d3;d4;s2s7;s3;s9;s10;s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;s13;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;.642,-.7667,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;1.1345,-.6803,0;.4706,-1.2363,0;2.0239,1.1399,0;-3.0333,1.7463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates DB03321_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.sdf

Formula	C₁₁H₁₈N₂O₇
MW	290.27
InChIKey	NKENBBIXEGPQLS-GIVOXQBKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.37
logP	-2.009
PSA	162.34
MR	64.4543
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.71373
PM7_Total_Energy_ev	-4033.61966
PM7_Electronic_Energy_ev	-27671.00729
PM7_Dipole_Debye	5.48705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	292.52
PM7_COSMO_Volue_cubic_ang	323.71
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	9.27
PM7_Global_Hardness_ev	4.635
PM7_Global_Softness_ev	0.21574973031283712
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.15875
PM7_Electrophilicity_ev	2.8544483279395902
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-amino-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1N)NC(=O)C)C(C(CO)O)O)C(=O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)O)O
InChI	1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/f/h13,18H
InChI_3D	1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:8,1,9,4,5,11,2,6,10,7,3,12,13,18,15,20,19,14,17,16/E:(18,19)/F:8,1,9,4,5,11,2,6,10,7,3,12,13,18,15,20,19,17,14,16/rA:38cCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s5;s4s6;d3;d4;s2s7;s3;s9;s10;s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;s13;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;.642,-.7667,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;1.1345,-.6803,0;.4706,-1.2363,0;2.0239,1.1399,0;-3.0333,1.7463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	DB03321_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03321_p0.sdf