CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01613_t0 (1843)

Formula C₄H₆N₄O₁₂

MW 302.11

InChIKey SNFOERUNNSHUGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 16

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -6.86

logP 0.2152

PSA 235.56

MR 51.78

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.41955

PM7_Total_Energy_ev -4844.63123

PM7_Electronic_Energy_ev -28446.9274

PM7_Dipole_Debye 1.45584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.03

PM7_LUMO_Energy_ev -1.818

PM7_COSMO_Area_square_ang 275.19

PM7_COSMO_Volue_cubic_ang 283.64

PM7_Electron_Affinity_ev 1.818

PM7_Ionization_Energy_ev 12.03

PM7_Energy_Gap_ev 10.212

PM7_Global_Hardness_ev 5.106

PM7_Global_Softness_ev 0.19584802193497847

PM7_Chemical_Potential_ev -6.924

PM7_Electronigativity_ev 6.924

PM7_Back_Donation_Energy_ev -1.2765

PM7_Electrophilicity_ev 4.694650998824912

OPENEYE_Name [(1~{R},2~{S})-2,3-dinitrooxy-1-(nitrooxymethyl)propyl] nitrate

SMILES C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]

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

InChI 1/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2

InChI_3D 1S/C4H10N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.5,6.5,7.5,8.5/rA:26cCCCCN+N+N+N+O-O-O-O-OOOOOOOOHHHHHH/rB:;s1;s2s3;;;;;s5;s6;s7;s8;d5;d6;d7;d8;s1s5;s2s6;s3s7;s4s8;s1;s1;s2;s2;s3;s4;/rC:;3,0,0;1,0,0;2,0,0;-1.5,-.866,0;4.5,.866,0;.134,1.5,0;2.866,-1.5,0;-2.5,-.866,0;5.5,.866,0;.134,2.5,0;2.866,-2.5,0;-1,-1.7321,0;4,1.7321,0;-.7321,1,0;3.7321,-1,0;-1,0,0;4,0,0;1,1,0;2,-1,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;

Duplicates DB01613_t0;DB01613_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.sdf

Formula	C₄H₆N₄O₁₂
MW	302.11
InChIKey	SNFOERUNNSHUGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	16
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-6.86
logP	0.2152
PSA	235.56
MR	51.78
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.41955
PM7_Total_Energy_ev	-4844.63123
PM7_Electronic_Energy_ev	-28446.9274
PM7_Dipole_Debye	1.45584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.03
PM7_LUMO_Energy_ev	-1.818
PM7_COSMO_Area_square_ang	275.19
PM7_COSMO_Volue_cubic_ang	283.64
PM7_Electron_Affinity_ev	1.818
PM7_Ionization_Energy_ev	12.03
PM7_Energy_Gap_ev	10.212
PM7_Global_Hardness_ev	5.106
PM7_Global_Softness_ev	0.19584802193497847
PM7_Chemical_Potential_ev	-6.924
PM7_Electronigativity_ev	6.924
PM7_Back_Donation_Energy_ev	-1.2765
PM7_Electrophilicity_ev	4.694650998824912
OPENEYE_Name	[(1~{R},2~{S})-2,3-dinitrooxy-1-(nitrooxymethyl)propyl] nitrate
SMILES	C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
Canonical_SMILES	O[N](=O)O[C@H]([C@H](O[N](=O)O)CO[N](=O)O)CO[N](=O)O
InChI	1/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2
InChI_3D	1S/C4H10N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.5,6.5,7.5,8.5/rA:26cCCCCN+N+N+N+O-O-O-O-OOOOOOOOHHHHHH/rB:;s1;s2s3;;;;;s5;s6;s7;s8;d5;d6;d7;d8;s1s5;s2s6;s3s7;s4s8;s1;s1;s2;s2;s3;s4;/rC:;3,0,0;1,0,0;2,0,0;-1.5,-.866,0;4.5,.866,0;.134,1.5,0;2.866,-1.5,0;-2.5,-.866,0;5.5,.866,0;.134,2.5,0;2.866,-2.5,0;-1,-1.7321,0;4,1.7321,0;-.7321,1,0;3.7321,-1,0;-1,0,0;4,0,0;1,1,0;2,-1,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;
Duplicates	DB01613_t0;DB01613_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01613_t0.sdf