CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192516 (2534905)

Formula C₁₉H₂₂N₂O₆

MW 374.39

InChIKey CNRDPWYKEZGUBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.7596

PSA 80.92

MR 95.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.26585

PM7_Total_Energy_ev -4774.72847

PM7_Electronic_Energy_ev -39445.54116

PM7_Dipole_Debye 5.82688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 353.85

PM7_COSMO_Volue_cubic_ang 422.24

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.273904098556258

OPENEYE_Name 3-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-9,9-dimethyl-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)CC4C5C(C(O4)OC)OC(=O)O5

Canonical_SMILES CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(=O)O2)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C

InChI 1/C19H22N2O6/c1-19(2)7-8-20-13-10(19)5-4-6-11(13)21(17(20)22)9-12-14-15(16(24-3)25-12)27-18(23)26-14/h4-6,12,14-16H,7-9H2,1-3H3

InChI_3D 1S/C19H22N2O6/c1-19(2)7-8-20-13-10(19)5-4-6-11(13)21(17(20)22)9-12-14-15(16(24-3)25-12)27-18(23)26-14/h4-6,12,14-16H,7-9H2,1-3H3/t12-,14-,15-,16-/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,9,10,19,4,5,13,6,11,12,14,7,8,15,20,21,22,23,27,26,24,25/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s11;s12;s4s9;s15;s15;;s13;s6s7s10;s5s7s19;d7;d8;s8s11;s8s12;s13s14;s14s18;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;-2.7204,5.3936,0;3.4805,-.0074,0;3.4848,1.0014,0;-1.3612,4.5012,0;-1.0948,5.4652,0;-.5268,3.9499,0;-.0957,5.5095,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;-.3929,7.4873,0;.1746,3.2372,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-3.6841,5.6605,0;-2.3678,4.4519,0;-1.9335,6.02,0;.2554,4.5731,0;-.2443,6.4984,0;-.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;-1.4934,4.019,0;-.9614,5.9471,0;-.8446,3.5638,0;.3883,5.6351,0;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;-.8873,7.413,0;.1016,7.5616,0;-.4672,7.9818,0;.531,3.5879,0;-.1817,2.8865,0;

Duplicates CHEMBL5192516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.sdf

Formula	C₁₉H₂₂N₂O₆
MW	374.39
InChIKey	CNRDPWYKEZGUBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.7596
PSA	80.92
MR	95.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.26585
PM7_Total_Energy_ev	-4774.72847
PM7_Electronic_Energy_ev	-39445.54116
PM7_Dipole_Debye	5.82688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	353.85
PM7_COSMO_Volue_cubic_ang	422.24
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.273904098556258
OPENEYE_Name	3-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-9,9-dimethyl-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)CC4C5C(C(O4)OC)OC(=O)O5
Canonical_SMILES	CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(=O)O2)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C19H22N2O6/c1-19(2)7-8-20-13-10(19)5-4-6-11(13)21(17(20)22)9-12-14-15(16(24-3)25-12)27-18(23)26-14/h4-6,12,14-16H,7-9H2,1-3H3
InChI_3D	1S/C19H22N2O6/c1-19(2)7-8-20-13-10(19)5-4-6-11(13)21(17(20)22)9-12-14-15(16(24-3)25-12)27-18(23)26-14/h4-6,12,14-16H,7-9H2,1-3H3/t12-,14-,15-,16-/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,9,10,19,4,5,13,6,11,12,14,7,8,15,20,21,22,23,27,26,24,25/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s11;s12;s4s9;s15;s15;;s13;s6s7s10;s5s7s19;d7;d8;s8s11;s8s12;s13s14;s14s18;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/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;-2.7204,5.3936,0;3.4805,-.0074,0;3.4848,1.0014,0;-1.3612,4.5012,0;-1.0948,5.4652,0;-.5268,3.9499,0;-.0957,5.5095,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;-.3929,7.4873,0;.1746,3.2372,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-3.6841,5.6605,0;-2.3678,4.4519,0;-1.9335,6.02,0;.2554,4.5731,0;-.2443,6.4984,0;-.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;-1.4934,4.019,0;-.9614,5.9471,0;-.8446,3.5638,0;.3883,5.6351,0;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;-.8873,7.413,0;.1016,7.5616,0;-.4672,7.9818,0;.531,3.5879,0;-.1817,2.8865,0;
Duplicates	CHEMBL5192516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192516.sdf