CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11179_p0_t0 (9054)

Formula C₁₃H₂₈N₄O₂

MW 272.39

InChIKey BPNZYADGDZPRTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 2.4508

PSA 89.24

MR 78.7774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.54681

PM7_Total_Energy_ev -3308.2918

PM7_Electronic_Energy_ev -24703.47653

PM7_Dipole_Debye 1.42317

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 329.24

PM7_COSMO_Volue_cubic_ang 381.93

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 1.77742407076128

OPENEYE_Name (3~{R})-3-[[3-[[(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime

SMILES C(=NO)(C)C(C)NCC(C)(C)CNC(C(=NO)C)C

Canonical_SMILES C[C@H](/C(=N/O)/C)NCC(CN[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

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/b16-11+,17-12+/t9-,10-/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.366,6.366,0;-.5,-.866,0;-2.232,5.866,0;-1,1.7321,0;0,6.7321,0;-.634,3.366,0;1.366,3.366,0;.366,2.366,0;.366,4.366,0;-.5,.866,0;-.5,5.866,0;.366,3.366,0;1,0,0;-1.366,7.366,0;.366,1.366,0;.366,5.366,0;1.5,-.866,0;-2.232,7.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,5.433,0;-2.482,6.299,0;-2.6651,5.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.433,6.9821,0;.433,6.4821,0;.25,7.1651,0;-.634,2.866,0;-.634,3.866,0;-1.134,3.366,0;1.366,3.866,0;1.366,2.866,0;1.866,3.366,0;.866,2.366,0;-.134,2.366,0;-.134,4.366,0;.866,4.366,0;-.933,.616,0;-.75,5.433,0;.799,1.116,0;.799,5.616,0;2,-.866,0;-2.232,8.366,0;

Duplicates DB11179_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.sdf

Formula	C₁₃H₂₈N₄O₂
MW	272.39
InChIKey	BPNZYADGDZPRTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	2.4508
PSA	89.24
MR	78.7774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.54681
PM7_Total_Energy_ev	-3308.2918
PM7_Electronic_Energy_ev	-24703.47653
PM7_Dipole_Debye	1.42317
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	329.24
PM7_COSMO_Volue_cubic_ang	381.93
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	1.77742407076128
OPENEYE_Name	(3~{R})-3-[[3-[[(1~{R},2~{E})-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime
SMILES	C(=NO)(C)C(C)NCC(C)(C)CNC(C(=NO)C)C
Canonical_SMILES	C[C@H](/C(=N/O)/C)NCC(CN[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
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/b16-11+,17-12+/t9-,10-/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.366,6.366,0;-.5,-.866,0;-2.232,5.866,0;-1,1.7321,0;0,6.7321,0;-.634,3.366,0;1.366,3.366,0;.366,2.366,0;.366,4.366,0;-.5,.866,0;-.5,5.866,0;.366,3.366,0;1,0,0;-1.366,7.366,0;.366,1.366,0;.366,5.366,0;1.5,-.866,0;-2.232,7.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,5.433,0;-2.482,6.299,0;-2.6651,5.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.433,6.9821,0;.433,6.4821,0;.25,7.1651,0;-.634,2.866,0;-.634,3.866,0;-1.134,3.366,0;1.366,3.866,0;1.366,2.866,0;1.866,3.366,0;.866,2.366,0;-.134,2.366,0;-.134,4.366,0;.866,4.366,0;-.933,.616,0;-.75,5.433,0;.799,1.116,0;.799,5.616,0;2,-.866,0;-2.232,8.366,0;
Duplicates	DB11179_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11179_p0_t0.sdf