CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13637_p0_t1 (11413)

Formula C₁₀H₂₁N₆O₁₂

MW 417.31

InChIKey DLDKCSIJFIPYRK-SELOYVSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 18

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 18

Lipinski_Violations 1

XLogP3 0

XLogP -1.36

logP -0.9007

PSA 227.88

MR 93.9937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.89164

PM7_Total_Energy_ev -6149.16127

PM7_Electronic_Energy_ev -45388.2379

PM7_Dipole_Debye 14.32086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.991

PM7_LUMO_Energy_ev -4.736

PM7_COSMO_Area_square_ang 411.18

PM7_COSMO_Volue_cubic_ang 457.23

PM7_Electron_Affinity_ev 4.736

PM7_Ionization_Energy_ev 12.991

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -8.8635

PM7_Electronigativity_ev 8.8635

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 9.516854300423985

OPENEYE_Name 2-[bis(2-nitrooxyethyl)amino]ethyl-bis(2-nitrooxyethyl)ammonium

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

Canonical_SMILES O=N(=O)OCCN(CC[NH+](CCON(=O)=O)CCON(=O)=O)CCON(=O)=O

InChI 1/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2/p+1/fC10H21N6O12/h11H/q+1

InChI_3D 1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2/p+1

AuxInfo 1/1/N:1,4,2,3,5,6,7,8,9,10,11,16,12,13,14,15,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28)/F:4,1,5,6,2,3,9,10,7,8,16,11,14,15,12,13,21,22,23,24,17,18,19,20,27,28,25,26/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:13.5,14.5,15.5,16.5/rA:49nCCCCCCCCCCNNNNNN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s2;s3;s5;s6;s1s2s3;;;;;s4s5s6;d12;d12;d13;d13;d14;d14;d15;d15;s7s12;s8s13;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;2,1,0;2,-1,0;-2,-1.7321,0;-2,1.7321,0;2,2,0;2,-2,0;-1,0,0;-2,-3.4641,0;-3.5,2.5981,0;1.134,3.5,0;2.866,-3.5,0;2,0,0;-1,-3.4641,0;-2.5,-4.3301,0;-4,1.7321,0;-4,3.4641,0;.2679,3,0;1.134,4.5,0;3.7321,-3,0;2.866,-4.5,0;-2.5,-2.5981,0;-2.5,2.5981,0;2,3,0;2,-3,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;2.5,1,0;1.5,1,0;1.5,-1,0;2.5,-1,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;1.5,2,0;2.5,2,0;2.5,-2,0;1.5,-2,0;2.5,0,0;

Duplicates DB13637_p0_t1;DB13637_p7_t0;DB13637_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.sdf

Formula	C₁₀H₂₁N₆O₁₂
MW	417.31
InChIKey	DLDKCSIJFIPYRK-SELOYVSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	18
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	18
Lipinski_Violations	1
XLogP3	0
XLogP	-1.36
logP	-0.9007
PSA	227.88
MR	93.9937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.89164
PM7_Total_Energy_ev	-6149.16127
PM7_Electronic_Energy_ev	-45388.2379
PM7_Dipole_Debye	14.32086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.991
PM7_LUMO_Energy_ev	-4.736
PM7_COSMO_Area_square_ang	411.18
PM7_COSMO_Volue_cubic_ang	457.23
PM7_Electron_Affinity_ev	4.736
PM7_Ionization_Energy_ev	12.991
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-8.8635
PM7_Electronigativity_ev	8.8635
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	9.516854300423985
OPENEYE_Name	2-[bis(2-nitrooxyethyl)amino]ethyl-bis(2-nitrooxyethyl)ammonium
SMILES	C(C[NH+](CCON(=O)=O)CCON(=O)=O)N(CCON(=O)=O)CCON(=O)=O
Canonical_SMILES	O=N(=O)OCCN(CC[NH+](CCON(=O)=O)CCON(=O)=O)CCON(=O)=O
InChI	1/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2/p+1/fC10H21N6O12/h11H/q+1
InChI_3D	1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2/p+1
AuxInfo	1/1/N:1,4,2,3,5,6,7,8,9,10,11,16,12,13,14,15,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)(25,26,27,28)/F:4,1,5,6,2,3,9,10,7,8,16,11,14,15,12,13,21,22,23,24,17,18,19,20,27,28,25,26/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)/CRV:13.5,14.5,15.5,16.5/rA:49nCCCCCCCCCCNNNNNN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s2;s3;s5;s6;s1s2s3;;;;;s4s5s6;d12;d12;d13;d13;d14;d14;d15;d15;s7s12;s8s13;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;2,1,0;2,-1,0;-2,-1.7321,0;-2,1.7321,0;2,2,0;2,-2,0;-1,0,0;-2,-3.4641,0;-3.5,2.5981,0;1.134,3.5,0;2.866,-3.5,0;2,0,0;-1,-3.4641,0;-2.5,-4.3301,0;-4,1.7321,0;-4,3.4641,0;.2679,3,0;1.134,4.5,0;3.7321,-3,0;2.866,-4.5,0;-2.5,-2.5981,0;-2.5,2.5981,0;2,3,0;2,-3,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;2.5,1,0;1.5,1,0;1.5,-1,0;2.5,-1,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;1.5,2,0;2.5,2,0;2.5,-2,0;1.5,-2,0;2.5,0,0;
Duplicates	DB13637_p0_t1;DB13637_p7_t0;DB13637_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13637_p0_t1.sdf