CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11179_p7_t0 (9055)

Formula C₁₃H₃₀N₄O₂

MW 274.41

InChIKey BPNZYADGDZPRTK-XOQZVFGCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP -0.3834

PSA 98.4

MR 81.2928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.31931

PM7_Total_Energy_ev -3319.73939

PM7_Electronic_Energy_ev -25490.33703

PM7_Dipole_Debye 1.28756

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.058

PM7_LUMO_Energy_ev -6.832

PM7_COSMO_Area_square_ang 337.13

PM7_COSMO_Volue_cubic_ang 381.44

PM7_Electron_Affinity_ev 6.832

PM7_Ionization_Energy_ev 16.058

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -11.445

PM7_Electronigativity_ev 11.445

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 14.197704855842185

OPENEYE_Name [(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]-[3-[[(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]ammonio]-2,2-dimethyl-propyl]ammonium

SMILES C(=NO)(C)C(C)[NH2+]CC(C)(C)C[NH2+]C(C(=NO)C)C

Canonical_SMILES C[C@H](/C(=N/O)/C)[NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C

InChI 1/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p+2/fC13H30N4O2/h14-15H/q+2

InChI_3D 1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p+2/b16-11+,17-12+/t9-,10-/m1/s1

AuxInfo 1/1/N:5,6,3,4,7,8,9,10,11,12,1,2,13,16,17,14,15,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s5;s2s6;s7s8s9s10;w1;w2;s9s11;s10s12;s14;s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s16;s17;/rC:;-2.4641,-3.7321,0;-.5,-.866,0;-3.3301,-3.2321,0;.366,1.366,0;-1.0981,-4.0981,0;-3.5981,.2321,0;-3.9641,-1.134,0;-2.2321,-.134,0;-2.5981,-1.5,0;-.5,.866,0;-1.5981,-3.2321,0;-3.0981,-.634,0;1,0,0;-2.4641,-4.7321,0;-1.366,.366,0;-2.0981,-2.366,0;1.5,-.866,0;-3.3301,-5.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5801,-3.6651,0;-3.0801,-2.799,0;-3.7631,-2.9821,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.6651,-3.8481,0;-1.5311,-4.3481,0;-.8481,-4.5311,0;-3.1651,.4821,0;-4.0311,-.0179,0;-3.8481,.6651,0;-3.7141,-1.567,0;-4.2141,-.701,0;-4.3971,-1.384,0;-1.9821,-.567,0;-2.4821,.299,0;-3.0311,-1.75,0;-2.1651,-1.25,0;-.75,1.299,0;-1.1651,-2.9821,0;-1.116,-.067,0;-2.5311,-2.616,0;2,-.866,0;-3.3301,-5.7321,0;-1.616,.799,0;-1.6651,-2.116,0;

Duplicates DB11179_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.sdf

Formula	C₁₃H₃₀N₄O₂
MW	274.41
InChIKey	BPNZYADGDZPRTK-XOQZVFGCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	-0.3834
PSA	98.4
MR	81.2928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.31931
PM7_Total_Energy_ev	-3319.73939
PM7_Electronic_Energy_ev	-25490.33703
PM7_Dipole_Debye	1.28756
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.058
PM7_LUMO_Energy_ev	-6.832
PM7_COSMO_Area_square_ang	337.13
PM7_COSMO_Volue_cubic_ang	381.44
PM7_Electron_Affinity_ev	6.832
PM7_Ionization_Energy_ev	16.058
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-11.445
PM7_Electronigativity_ev	11.445
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	14.197704855842185
OPENEYE_Name	[(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]-[3-[[(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]ammonio]-2,2-dimethyl-propyl]ammonium
SMILES	C(=NO)(C)C(C)[NH2+]CC(C)(C)C[NH2+]C(C(=NO)C)C
Canonical_SMILES	C[C@H](/C(=N/O)/C)[NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C
InChI	1/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p+2/fC13H30N4O2/h14-15H/q+2
InChI_3D	1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p+2/b16-11+,17-12+/t9-,10-/m1/s1
AuxInfo	1/1/N:5,6,3,4,7,8,9,10,11,12,1,2,13,16,17,14,15,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s5;s2s6;s7s8s9s10;w1;w2;s9s11;s10s12;s14;s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s16;s17;/rC:;-2.4641,-3.7321,0;-.5,-.866,0;-3.3301,-3.2321,0;.366,1.366,0;-1.0981,-4.0981,0;-3.5981,.2321,0;-3.9641,-1.134,0;-2.2321,-.134,0;-2.5981,-1.5,0;-.5,.866,0;-1.5981,-3.2321,0;-3.0981,-.634,0;1,0,0;-2.4641,-4.7321,0;-1.366,.366,0;-2.0981,-2.366,0;1.5,-.866,0;-3.3301,-5.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5801,-3.6651,0;-3.0801,-2.799,0;-3.7631,-2.9821,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.6651,-3.8481,0;-1.5311,-4.3481,0;-.8481,-4.5311,0;-3.1651,.4821,0;-4.0311,-.0179,0;-3.8481,.6651,0;-3.7141,-1.567,0;-4.2141,-.701,0;-4.3971,-1.384,0;-1.9821,-.567,0;-2.4821,.299,0;-3.0311,-1.75,0;-2.1651,-1.25,0;-.75,1.299,0;-1.1651,-2.9821,0;-1.116,-.067,0;-2.5311,-2.616,0;2,-.866,0;-3.3301,-5.7321,0;-1.616,.799,0;-1.6651,-2.116,0;
Duplicates	DB11179_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p7_t0.sdf