CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02397_p7 (2664)

Formula C₁₁H₂₀N₂O₈

MW 308.29

InChIKey REDMNGDGDYFZRE-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.02

logP -3.9673

PSA 173.19

MR 67.271

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.57873

PM7_Total_Energy_ev -4355.49117

PM7_Electronic_Energy_ev -31222.67845

PM7_Dipole_Debye 6.88914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 302.57

PM7_COSMO_Volue_cubic_ang 346.32

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 2.167592568750644

OPENEYE_Name (2~{S})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-azaniumyl-propanoate

SMILES C(=O)(C)NC1C(C(C(OC1OCC(C(=O)[O-])[NH3+])CO)O)O

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

InChI 1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/f/h12-13H

InChI_3D 1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/p+1/t5-,6+,7+,8-,9+,11-/m0/s1

AuxInfo 1/1/N:8,9,10,1,11,6,3,5,4,2,7,12,13,20,14,19,18,15,17,21,16/E:(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCN+NOOOO-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;s6;;s2s10;s11;s1s3;d1;d2;s6s7;s2;s4;s5;s9;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s18;s19;s20;s12;/rC:-2.4473,-1.3237,0;-.9663,4.6634,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.5589,3.3794,0;-1.9046,4.3177,0;-2.2504,5.2561,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-.1977,4.0237,0;0,2.0104,0;-.7965,5.6489,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-2.3738,4.1449,0;-2.7195,5.0832,0;-2.4232,5.7252,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-1.7812,5.4289,0;

Duplicates DB02397_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.sdf

Formula	C₁₁H₂₀N₂O₈
MW	308.29
InChIKey	REDMNGDGDYFZRE-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.02
logP	-3.9673
PSA	173.19
MR	67.271
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.57873
PM7_Total_Energy_ev	-4355.49117
PM7_Electronic_Energy_ev	-31222.67845
PM7_Dipole_Debye	6.88914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	302.57
PM7_COSMO_Volue_cubic_ang	346.32
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	2.167592568750644
OPENEYE_Name	(2~{S})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-azaniumyl-propanoate
SMILES	C(=O)(C)NC1C(C(C(OC1OCC(C(=O)[O-])[NH3+])CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI	1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/f/h12-13H
InChI_3D	1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/p+1/t5-,6+,7+,8-,9+,11-/m0/s1
AuxInfo	1/1/N:8,9,10,1,11,6,3,5,4,2,7,12,13,20,14,19,18,15,17,21,16/E:(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCN+NOOOO-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1;s6;;s2s10;s11;s1s3;d1;d2;s6s7;s2;s4;s5;s9;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s18;s19;s20;s12;/rC:-2.4473,-1.3237,0;-.9663,4.6634,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.5589,3.3794,0;-1.9046,4.3177,0;-2.2504,5.2561,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-.1977,4.0237,0;0,2.0104,0;-.7965,5.6489,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.3597,1.4149,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-2.3738,4.1449,0;-2.7195,5.0832,0;-2.4232,5.7252,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-1.7812,5.4289,0;
Duplicates	DB02397_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02397_p7.sdf