CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02469_p7 (2740)

Formula C₆H₁₄NO₄

MW 164.18

InChIKey RJKBJEZZABBYBA-YGEPOTBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -2.9442

PSA 97.56

MR 37.3775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.85667

PM7_Total_Energy_ev -2286.84517

PM7_Electronic_Energy_ev -12417.4463

PM7_Dipole_Debye 9.8883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.132

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 185.51

PM7_COSMO_Volue_cubic_ang 193.67

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 14.132

PM7_Energy_Gap_ev 9.996

PM7_Global_Hardness_ev 4.998

PM7_Global_Softness_ev 0.2000800320128051

PM7_Chemical_Potential_ev -9.134

PM7_Electronigativity_ev 9.134

PM7_Back_Donation_Energy_ev -1.2495

PM7_Electrophilicity_ev 8.346334133653462

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

SMILES C1(C(C(C(OC1C)O)O)O)[NH3+]

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

InChI 1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1

InChI_3D 1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:6,4,1,2,3,5,7,9,10,11,8/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s1;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s7;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.933,-.978,0;

Duplicates DB02469_p7;DB03439_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.sdf

Formula	C₆H₁₄NO₄
MW	164.18
InChIKey	RJKBJEZZABBYBA-YGEPOTBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-2.9442
PSA	97.56
MR	37.3775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.85667
PM7_Total_Energy_ev	-2286.84517
PM7_Electronic_Energy_ev	-12417.4463
PM7_Dipole_Debye	9.8883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.132
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	185.51
PM7_COSMO_Volue_cubic_ang	193.67
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	14.132
PM7_Energy_Gap_ev	9.996
PM7_Global_Hardness_ev	4.998
PM7_Global_Softness_ev	0.2000800320128051
PM7_Chemical_Potential_ev	-9.134
PM7_Electronigativity_ev	9.134
PM7_Back_Donation_Energy_ev	-1.2495
PM7_Electrophilicity_ev	8.346334133653462
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5,6-trihydroxy-2-methyl-tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1C)O)O)O)[NH3+]
Canonical_SMILES	O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH3+]
InChI	1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/fC6H14NO4/h7H/q+1
InChI_3D	1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:6,4,1,2,3,5,7,9,10,11,8/F:m/rA:25cCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s1;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;s7;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;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;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.933,-.978,0;
Duplicates	DB02469_p7;DB03439_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p7.sdf