CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00883_t0 (1018)

Formula C₆H₈N₂O₈

MW 236.14

InChIKey MOYKHGMNXAOIAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -0.233

PSA 136.24

MR 44.117

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.78859

PM7_Total_Energy_ev -3571.1456

PM7_Electronic_Energy_ev -20011.80097

PM7_Dipole_Debye 2.58281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.684

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 219.67

PM7_COSMO_Volue_cubic_ang 230.35

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 10.684

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -5.937

PM7_Electronigativity_ev 5.937

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 3.712657362544765

OPENEYE_Name [(3~{R},3~{a}~{S},6~{S},6~{a}~{S})-3-nitrooxy-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[N+](=O)[O-]

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

InChI 1/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2

InChI_3D 1S/C6H10N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,9,11,10,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.5,8.5/rA:24cCCCCCCN+N+O-O-OOOOOOHHHHHHHH/rB:;;s3;s1s3;s2s4;;;s7;s8;d7;d8;s1s4;s2s3;s5s7;s6s8;s1;s1;s2;s2;s3;s4;s5;s6;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;1.5061,-1.8826,0;-3.4071,3.5111,0;2.3696,-2.387,0;-4.2708,4.015,0;.6376,-2.3782,0;-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;

Duplicates DB00883_t0;DB00883_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.sdf

Formula	C₆H₈N₂O₈
MW	236.14
InChIKey	MOYKHGMNXAOIAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-0.233
PSA	136.24
MR	44.117
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.78859
PM7_Total_Energy_ev	-3571.1456
PM7_Electronic_Energy_ev	-20011.80097
PM7_Dipole_Debye	2.58281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.684
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	219.67
PM7_COSMO_Volue_cubic_ang	230.35
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	10.684
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-5.937
PM7_Electronigativity_ev	5.937
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	3.712657362544765
OPENEYE_Name	[(3~{R},3~{a}~{S},6~{S},6~{a}~{S})-3-nitrooxy-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[N+](=O)[O-]
Canonical_SMILES	O[N](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N](=O)O
InChI	1/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
InChI_3D	1S/C6H10N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,9,11,10,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.5,8.5/rA:24cCCCCCCN+N+O-O-OOOOOOHHHHHHHH/rB:;;s3;s1s3;s2s4;;;s7;s8;d7;d8;s1s4;s2s3;s5s7;s6s8;s1;s1;s2;s2;s3;s4;s5;s6;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;1.5061,-1.8826,0;-3.4071,3.5111,0;2.3696,-2.387,0;-4.2708,4.015,0;.6376,-2.3782,0;-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;
Duplicates	DB00883_t0;DB00883_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00883_t0.sdf