CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197162 (2540012)

Formula C₁₈H₂₄N₂O₆

MW 364.4

InChIKey NHSUXRLXAFEXSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP -0.4684

PSA 125.04

MR 94.7882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.154

PM7_Total_Energy_ev -4679.21616

PM7_Electronic_Energy_ev -36633.05152

PM7_Dipole_Debye 3.80648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 370.66

PM7_COSMO_Volue_cubic_ang 423.19

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 2.832630752621838

OPENEYE_Name 10,10-dimethyl-3-[(2~{S},3~{R},4~{R})-2,3,4,5-tetrahydroxypentoxy]-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(C(CO)O)O)O

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

InChI 1/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3

InChI_3D 1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1

AuxInfo 1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,18,7,8,11,19,20,22,23,24,25,21,26/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15;s16s17;s5d7;s6s8s10;d8;s14;s16;s17;s18;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;/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;4.3154,-5.5122,0;4.338,-1.5123,0;4.3211,-4.5122,0;4.3324,-2.5123,0;4.3267,-3.5122,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;4.3098,-6.5122,0;3.3211,-4.5066,0;3.3324,-2.5066,0;5.3267,-3.5179,0;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;4.8154,-5.515,0;3.8154,-5.5094,0;4.838,-1.5151,0;3.838,-1.5094,0;4.8211,-4.5151,0;4.8324,-2.5151,0;3.8267,-3.5094,0;4.7413,-6.7646,0;3.0686,-4.9382,0;3.0848,-2.0722,0;5.5743,-3.9523,0;

Duplicates CHEMBL5197162

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.sdf

Formula	C₁₈H₂₄N₂O₆
MW	364.4
InChIKey	NHSUXRLXAFEXSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	-0.4684
PSA	125.04
MR	94.7882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.154
PM7_Total_Energy_ev	-4679.21616
PM7_Electronic_Energy_ev	-36633.05152
PM7_Dipole_Debye	3.80648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	370.66
PM7_COSMO_Volue_cubic_ang	423.19
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	2.832630752621838
OPENEYE_Name	10,10-dimethyl-3-[(2~{S},3~{R},4~{R})-2,3,4,5-tetrahydroxypentoxy]-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(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](COc1nc2cccc3c2n(c1=O)CCC3(C)C)O)O)O
InChI	1/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3
InChI_3D	1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1
AuxInfo	1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,18,7,8,11,19,20,22,23,24,25,21,26/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15;s16s17;s5d7;s6s8s10;d8;s14;s16;s17;s18;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;/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;4.3154,-5.5122,0;4.338,-1.5123,0;4.3211,-4.5122,0;4.3324,-2.5123,0;4.3267,-3.5122,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;4.3098,-6.5122,0;3.3211,-4.5066,0;3.3324,-2.5066,0;5.3267,-3.5179,0;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;4.8154,-5.515,0;3.8154,-5.5094,0;4.838,-1.5151,0;3.838,-1.5094,0;4.8211,-4.5151,0;4.8324,-2.5151,0;3.8267,-3.5094,0;4.7413,-6.7646,0;3.0686,-4.9382,0;3.0848,-2.0722,0;5.5743,-3.9523,0;
Duplicates	CHEMBL5197162
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197162.sdf