CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02320 (2586)

Formula C₈H₁₅NO₆

MW 221.21

InChIKey IBONACLSSOLHFU-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -2.6867

PSA 119.25

MR 47.1899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.89536

PM7_Total_Energy_ev -3143.61633

PM7_Electronic_Energy_ev -18712.08792

PM7_Dipole_Debye 4.52257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 231.19

PM7_COSMO_Volue_cubic_ang 244.89

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 10.803

PM7_Global_Hardness_ev 5.4015

PM7_Global_Softness_ev 0.18513375914097935

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.350375

PM7_Electrophilicity_ev 2.10484053040822

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,3,2,4,6,9,15,10,13,12,14,11/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s1s6;d1;s5s6;s2;s3;s4;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.092,4.6171,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates DB02320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.sdf

Formula	C₈H₁₅NO₆
MW	221.21
InChIKey	IBONACLSSOLHFU-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-2.6867
PSA	119.25
MR	47.1899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.89536
PM7_Total_Energy_ev	-3143.61633
PM7_Electronic_Energy_ev	-18712.08792
PM7_Dipole_Debye	4.52257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	231.19
PM7_COSMO_Volue_cubic_ang	244.89
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	10.803
PM7_Global_Hardness_ev	5.4015
PM7_Global_Softness_ev	0.18513375914097935
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.350375
PM7_Electrophilicity_ev	2.10484053040822
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,3,2,4,6,9,15,10,13,12,14,11/F:m/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s1s6;d1;s5s6;s2;s3;s4;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.45,4.3208,0;1.092,4.6171,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	DB02320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02320.sdf