CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191429 (2533752)

Formula C₁₈H₂₄N₂O₆

MW 364.4

InChIKey FSUQCBSNIVWOHD-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 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -1.0805

PSA 124.92

MR 96.0232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.97382

PM7_Total_Energy_ev -4679.6428

PM7_Electronic_Energy_ev -38333.29593

PM7_Dipole_Debye 7.70588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 352.53

PM7_COSMO_Volue_cubic_ang 422.36

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.816542069992554

OPENEYE_Name 10,10-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione

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

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

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

InChI_3D 1S/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m0/s1

AuxInfo 1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,18,7,8,11,19,20,23,24,25,26,21,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15;s16s17;s6s7s10;s5s8s14;d7;d8;s15;s16;s17;s18;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;s24;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5983,-1.5053,0;2.5758,-5.5052,0;2.5927,-2.5053,0;2.5814,-4.5052,0;2.587,-3.5053,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;2.5702,-6.5052,0;3.5926,-2.5109,0;3.5814,-4.5109,0;1.5871,-3.4996,0;-.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;2.0983,-1.5025,0;3.0983,-1.5081,0;2.0758,-5.5024,0;3.0758,-5.508,0;2.0927,-2.5025,0;2.0814,-4.5024,0;3.087,-3.5081,0;2.1358,-6.7528,0;3.8451,-2.0793,0;3.829,-4.9453,0;1.3395,-3.0652,0;

Duplicates CHEMBL5191429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.sdf

Formula	C₁₈H₂₄N₂O₆
MW	364.4
InChIKey	FSUQCBSNIVWOHD-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	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-1.0805
PSA	124.92
MR	96.0232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.97382
PM7_Total_Energy_ev	-4679.6428
PM7_Electronic_Energy_ev	-38333.29593
PM7_Dipole_Debye	7.70588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	352.53
PM7_COSMO_Volue_cubic_ang	422.36
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.816542069992554
OPENEYE_Name	10,10-dimethyl-4-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
SMILES	c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CC(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C)O)O)O
InChI	1/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3
InChI_3D	1S/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
AuxInfo	1/0/N:12,13,1,2,3,9,10,14,15,4,5,16,17,6,18,7,8,11,19,20,23,24,25,26,21,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14;s15;s16s17;s6s7s10;s5s8s14;d7;d8;s15;s16;s17;s18;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;s24;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5983,-1.5053,0;2.5758,-5.5052,0;2.5927,-2.5053,0;2.5814,-4.5052,0;2.587,-3.5053,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;2.5702,-6.5052,0;3.5926,-2.5109,0;3.5814,-4.5109,0;1.5871,-3.4996,0;-.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;2.0983,-1.5025,0;3.0983,-1.5081,0;2.0758,-5.5024,0;3.0758,-5.508,0;2.0927,-2.5025,0;2.0814,-4.5024,0;3.087,-3.5081,0;2.1358,-6.7528,0;3.8451,-2.0793,0;3.829,-4.9453,0;1.3395,-3.0652,0;
Duplicates	CHEMBL5191429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191429.sdf