CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13719_p7 (11498)

Formula C₆H₁₃N₄O₉

MW 285.19

InChIKey HWKQNAWCHQMZHK-YKEUNDEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.91

logP -0.9342

PSA 169.59

MR 62.6797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.88422

PM7_Total_Energy_ev -4295.23875

PM7_Electronic_Energy_ev -24757.12891

PM7_Dipole_Debye 2.75046

PM7_Point_Group C3

PM7_HOMO_Energy_ev -14.916

PM7_LUMO_Energy_ev -5.404

PM7_COSMO_Area_square_ang 296.72

PM7_COSMO_Volue_cubic_ang 302.15

PM7_Electron_Affinity_ev 5.404

PM7_Ionization_Energy_ev 14.916

PM7_Energy_Gap_ev 9.512

PM7_Global_Hardness_ev 4.756

PM7_Global_Softness_ev 0.21026072329688814

PM7_Chemical_Potential_ev -10.16

PM7_Electronigativity_ev 10.16

PM7_Back_Donation_Energy_ev -1.189

PM7_Electrophilicity_ev 10.852144659377629

OPENEYE_Name tris(2-nitrooxyethyl)ammonium

SMILES C(CON(=O)=O)[NH+](CCON(=O)=O)CCON(=O)=O

Canonical_SMILES O=N(=O)OCC[NH+](CCON(=O)=O)CCON(=O)=O

InChI 1/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2/p+1/fC6H13N4O9/h7H/q+1

InChI_3D 1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6)(8,9,10)(11,12,13,14,15,16)(17,18,19)/F:m/E:m/CRV:8.5,9.5,10.5/rA:32nCCCCCCN+NNNOOOOOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;;d8;d8;d9;d9;d10;d10;s4s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;2.5,.866,0;-.134,-3.5,0;-1.866,3.5,0;2,1.7321,0;3.5,.866,0;.7321,-3,0;-.134,-4.5,0;-2.7321,3,0;-1.866,4.5,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-1.5,0,0;

Duplicates DB13719_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.sdf

Formula	C₆H₁₃N₄O₉
MW	285.19
InChIKey	HWKQNAWCHQMZHK-YKEUNDEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.91
logP	-0.9342
PSA	169.59
MR	62.6797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.88422
PM7_Total_Energy_ev	-4295.23875
PM7_Electronic_Energy_ev	-24757.12891
PM7_Dipole_Debye	2.75046
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-14.916
PM7_LUMO_Energy_ev	-5.404
PM7_COSMO_Area_square_ang	296.72
PM7_COSMO_Volue_cubic_ang	302.15
PM7_Electron_Affinity_ev	5.404
PM7_Ionization_Energy_ev	14.916
PM7_Energy_Gap_ev	9.512
PM7_Global_Hardness_ev	4.756
PM7_Global_Softness_ev	0.21026072329688814
PM7_Chemical_Potential_ev	-10.16
PM7_Electronigativity_ev	10.16
PM7_Back_Donation_Energy_ev	-1.189
PM7_Electrophilicity_ev	10.852144659377629
OPENEYE_Name	tris(2-nitrooxyethyl)ammonium
SMILES	C(CON(=O)=O)[NH+](CCON(=O)=O)CCON(=O)=O
Canonical_SMILES	O=N(=O)OCC[NH+](CCON(=O)=O)CCON(=O)=O
InChI	1/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2/p+1/fC6H13N4O9/h7H/q+1
InChI_3D	1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6)(8,9,10)(11,12,13,14,15,16)(17,18,19)/F:m/E:m/CRV:8.5,9.5,10.5/rA:32nCCCCCCN+NNNOOOOOOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;;d8;d8;d9;d9;d10;d10;s4s8;s5s9;s6s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;2.5,.866,0;-.134,-3.5,0;-1.866,3.5,0;2,1.7321,0;3.5,.866,0;.7321,-3,0;-.134,-4.5,0;-2.7321,3,0;-1.866,4.5,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;-1.5,0,0;
Duplicates	DB13719_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13719_p7.sdf