CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04227_p7 (4539)

Formula C₁₁H₁₈N₂O₇

MW 290.27

InChIKey VJTPBNUXDULDQD-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.11

logP -3.4261

PSA 163.96

MR 65.712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.81188

PM7_Total_Energy_ev -4033.29491

PM7_Electronic_Energy_ev -28263.83828

PM7_Dipole_Debye 8.55753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 279.86

PM7_COSMO_Volue_cubic_ang 319.84

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 2.0506342023748063

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-azaniumyl-1,2-dihydroxy-propyl]-4-hydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylate

SMILES C1=C(OC(C(C1O)NC(=O)C)C(C(C[NH3+])O)O)C(=O)[O-]

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

InChI 1/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/f/h12-13H

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

AuxInfo 1/1/N:8,1,9,4,5,11,2,6,10,7,3,12,13,15,18,20,19,14,17,16/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOOO-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s9;s4s6;d3;d4;s2s7;s3;s5;s10;s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;s12;/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;2.5096,5.9598,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;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;2.9788,5.787,0;2.0405,6.1327,0;2.0239,1.1399,0;.9521,-1.8113,0;2.7951,3.119,0;.795,4.9216,0;2.6825,6.429,0;

Duplicates DB04227_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.sdf

Formula	C₁₁H₁₈N₂O₇
MW	290.27
InChIKey	VJTPBNUXDULDQD-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.11
logP	-3.4261
PSA	163.96
MR	65.712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.81188
PM7_Total_Energy_ev	-4033.29491
PM7_Electronic_Energy_ev	-28263.83828
PM7_Dipole_Debye	8.55753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	279.86
PM7_COSMO_Volue_cubic_ang	319.84
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	2.0506342023748063
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-azaniumyl-1,2-dihydroxy-propyl]-4-hydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylate
SMILES	C1=C(OC(C(C1O)NC(=O)C)C(C(C[NH3+])O)O)C(=O)[O-]
Canonical_SMILES	[NH3+]C[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/f/h12-13H
InChI_3D	1S/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/p+1/t5-,6+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:8,1,9,4,5,11,2,6,10,7,3,12,13,15,18,20,19,14,17,16/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOOO-OOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;s5;s6;s4;;s7;s9s10;s9;s4s6;d3;d4;s2s7;s3;s5;s10;s11;s1;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;s12;/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;2.5096,5.9598,0;1.8525,.6702,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;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;2.9788,5.787,0;2.0405,6.1327,0;2.0239,1.1399,0;.9521,-1.8113,0;2.7951,3.119,0;.795,4.9216,0;2.6825,6.429,0;
Duplicates	DB04227_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04227_p7.sdf