CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199063 (2542006)

Formula C₁₇H₂₄N₂O₅

MW 336.39

InChIKey DVTANEKMGNXZBO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP -0.4407

PSA 107.85

MR 89.7532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.54247

PM7_Total_Energy_ev -4261.58632

PM7_Electronic_Energy_ev -33783.96396

PM7_Dipole_Debye 3.48508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 338.23

PM7_COSMO_Volue_cubic_ang 399.32

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.2421687485269857

OPENEYE_Name 9,9-dimethyl-3-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

SMILES c1cc2c3c(c1)n(c(=O)n3CCC2(C)C)CC(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)n2c3c1cccc3C(CC2)(C)C)O)O)O

InChI 1/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3

InChI_3D 1S/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3/t12-,13+,15-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,8,9,13,14,4,5,15,16,6,17,7,10,18,19,21,22,23,24,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s4s8;s10;s10;;;s13;s14;s15s16;s6s7s9;s5s7s13;d7;s14;s15;s16;s17;s1;s2;s3;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;.1746,3.2372,0;-2.6312,6.088,0;-.5268,3.9499,0;-1.9298,5.3753,0;-1.2283,4.6626,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-3.3327,6.8007,0;-1.2395,3.2484,0;-2.6425,4.6738,0;-.5156,5.3641,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.3356,-2.1718,0;4.1056,-1.5337,0;4.0396,-2.2377,0;2.3385,-1.5914,0;1.5758,-.9447,0;1.6338,-1.6494,0;.531,3.5879,0;-.1817,2.8865,0;-2.2749,6.4387,0;-2.9876,5.7373,0;-.1705,4.3006,0;-1.5734,5.726,0;-1.5847,4.3119,0;-3.1995,7.2826,0;-1.114,2.7645,0;-3.1244,4.8071,0;-.0337,5.2308,0;

Duplicates CHEMBL5199063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.sdf

Formula	C₁₇H₂₄N₂O₅
MW	336.39
InChIKey	DVTANEKMGNXZBO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	-0.4407
PSA	107.85
MR	89.7532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.54247
PM7_Total_Energy_ev	-4261.58632
PM7_Electronic_Energy_ev	-33783.96396
PM7_Dipole_Debye	3.48508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	338.23
PM7_COSMO_Volue_cubic_ang	399.32
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.2421687485269857
OPENEYE_Name	9,9-dimethyl-3-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one
SMILES	c1cc2c3c(c1)n(c(=O)n3CCC2(C)C)CC(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)n2c3c1cccc3C(CC2)(C)C)O)O)O
InChI	1/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3
InChI_3D	1S/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,8,9,13,14,4,5,15,16,6,17,7,10,18,19,21,22,23,24,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s4s8;s10;s10;;;s13;s14;s15s16;s6s7s9;s5s7s13;d7;s14;s15;s16;s17;s1;s2;s3;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;.1746,3.2372,0;-2.6312,6.088,0;-.5268,3.9499,0;-1.9298,5.3753,0;-1.2283,4.6626,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-3.3327,6.8007,0;-1.2395,3.2484,0;-2.6425,4.6738,0;-.5156,5.3641,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;3.3356,-2.1718,0;4.1056,-1.5337,0;4.0396,-2.2377,0;2.3385,-1.5914,0;1.5758,-.9447,0;1.6338,-1.6494,0;.531,3.5879,0;-.1817,2.8865,0;-2.2749,6.4387,0;-2.9876,5.7373,0;-.1705,4.3006,0;-1.5734,5.726,0;-1.5847,4.3119,0;-3.1995,7.2826,0;-1.114,2.7645,0;-3.1244,4.8071,0;-.0337,5.2308,0;
Duplicates	CHEMBL5199063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199063.sdf