CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199126 (2542065)

Formula C₁₇H₂₂N₂O₅

MW 334.37

InChIKey XTTAATMBFZUHCO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.1707

PSA 104.81

MR 88.8194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.80785

PM7_Total_Energy_ev -4234.04387

PM7_Electronic_Energy_ev -31868.95192

PM7_Dipole_Debye 2.40529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 346.65

PM7_COSMO_Volue_cubic_ang 389.89

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.693787055335968

OPENEYE_Name 10,10-dimethyl-3-[(2~{S},3~{S})-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

SMILES c1cc2c3c(c1)nc(c(=O)n3CCC2(C)C)OCC(C(CO)O)O

Canonical_SMILES OC[C@@H]([C@H](COc1nc2cccc3c2n(c1=O)CCC3(C)C)O)O

InChI 1/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3

InChI_3D 1S/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1

AuxInfo 1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,7,8,11,18,19,21,22,23,20,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15s16;s5d7;s6s8s10;d8;s14;s16;s17;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;4.3211,-4.5122,0;4.338,-1.5123,0;4.3267,-3.5122,0;4.3324,-2.5123,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;4.3154,-5.5122,0;5.3267,-3.5179,0;3.3324,-2.5066,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;3.8211,-4.5094,0;4.8211,-4.5151,0;4.838,-1.5151,0;3.838,-1.5094,0;3.8267,-3.5094,0;4.8324,-2.5151,0;3.881,-5.7598,0;5.5743,-3.9523,0;3.0848,-2.0722,0;

Duplicates CHEMBL5199126

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.sdf

Formula	C₁₇H₂₂N₂O₅
MW	334.37
InChIKey	XTTAATMBFZUHCO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.1707
PSA	104.81
MR	88.8194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.80785
PM7_Total_Energy_ev	-4234.04387
PM7_Electronic_Energy_ev	-31868.95192
PM7_Dipole_Debye	2.40529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	346.65
PM7_COSMO_Volue_cubic_ang	389.89
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.693787055335968
OPENEYE_Name	10,10-dimethyl-3-[(2~{S},3~{S})-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
SMILES	c1cc2c3c(c1)nc(c(=O)n3CCC2(C)C)OCC(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@H](COc1nc2cccc3c2n(c1=O)CCC3(C)C)O)O
InChI	1/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3
InChI_3D	1S/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1
AuxInfo	1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,7,8,11,18,19,21,22,23,20,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15s16;s5d7;s6s8s10;d8;s14;s16;s17;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;4.3211,-4.5122,0;4.338,-1.5123,0;4.3267,-3.5122,0;4.3324,-2.5123,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;4.3154,-5.5122,0;5.3267,-3.5179,0;3.3324,-2.5066,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;3.8211,-4.5094,0;4.8211,-4.5151,0;4.838,-1.5151,0;3.838,-1.5094,0;3.8267,-3.5094,0;4.8324,-2.5151,0;3.881,-5.7598,0;5.5743,-3.9523,0;3.0848,-2.0722,0;
Duplicates	CHEMBL5199126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199126.sdf