CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01020_t0 (1195)

Formula C₆H₉NO₆

MW 191.14

InChIKey YWXYYJSYQOXTPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -0.8636

PSA 97.58

MR 37.6693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.55146

PM7_Total_Energy_ev -2811.85511

PM7_Electronic_Energy_ev -14864.65603

PM7_Dipole_Debye 4.07868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.303

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 190.05

PM7_COSMO_Volue_cubic_ang 196.28

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 10.303

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -5.624

PM7_Electronigativity_ev 5.624

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 3.379929044667664

OPENEYE_Name [(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] nitrate

SMILES C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O

Canonical_SMILES O[N](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O

InChI 1/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2

InChI_3D 1S/C6H10NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2,(H,9,10)/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,5,6,3,4,7,12,8,9,10,11,13/E:(9,10)/CRV:7.5/rA:22cCCCCCCN+O-OOOOOHHHHHHHHH/rB:;;s3;s1s3;s2s4;;s7;d7;s1s4;s2s3;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s6;s12;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;-3.4071,3.5111,0;-4.2708,4.015,0;-2.5388,4.0071,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;1.5086,-1.3826,0;

Duplicates DB01020_t0;DB01020_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.sdf

Formula	C₆H₉NO₆
MW	191.14
InChIKey	YWXYYJSYQOXTPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-0.8636
PSA	97.58
MR	37.6693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.55146
PM7_Total_Energy_ev	-2811.85511
PM7_Electronic_Energy_ev	-14864.65603
PM7_Dipole_Debye	4.07868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.303
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	190.05
PM7_COSMO_Volue_cubic_ang	196.28
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	10.303
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-5.624
PM7_Electronigativity_ev	5.624
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	3.379929044667664
OPENEYE_Name	[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILES	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O
Canonical_SMILES	O[N](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChI	1/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2
InChI_3D	1S/C6H10NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2,(H,9,10)/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,5,6,3,4,7,12,8,9,10,11,13/E:(9,10)/CRV:7.5/rA:22cCCCCCCN+O-OOOOOHHHHHHHHH/rB:;;s3;s1s3;s2s4;;s7;d7;s1s4;s2s3;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s6;s12;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;-3.4071,3.5111,0;-4.2708,4.015,0;-2.5388,4.0071,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;1.5086,-1.3826,0;
Duplicates	DB01020_t0;DB01020_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01020_t0.sdf