CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198474 (2541396)

Formula C₁₈H₂₄N₂O₅

MW 348.4

InChIKey FCIOVZSXJDHPAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 0.5774

PSA 85.85

MR 92.2926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.72238

PM7_Total_Energy_ev -4383.83652

PM7_Electronic_Energy_ev -35900.04096

PM7_Dipole_Debye 2.7556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 342.94

PM7_COSMO_Volue_cubic_ang 411.53

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.114

PM7_Electronigativity_ev 4.114

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.0206537726838585

OPENEYE_Name 3-[[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-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)CC4C(C(C(O4)OC)O)O

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

InChI 1/C18H24N2O5/c1-18(2)7-8-19-13-10(18)5-4-6-11(13)20(17(19)23)9-12-14(21)15(22)16(24-3)25-12/h4-6,12,14-16,21-22H,7-9H2,1-3H3

InChI_3D 1S/C18H24N2O5/c1-18(2)7-8-19-13-10(18)5-4-6-11(13)20(17(19)23)9-12-14(21)15(22)16(24-3)25-12/h4-6,12,14-16,21-22H,7-9H2,1-3H3/t12-,14-,15-,16-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,8,9,18,4,5,12,6,10,11,13,7,14,19,20,23,24,21,25,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s10;s11;s4s8;s14;s14;;s12;s6s7s9;s5s7s18;d7;s12s13;s10;s11;s13s17;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;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;-1.8894,5.0323,0;-1.6239,5.998,0;-1.0529,4.4844,0;-.6235,6.0463,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.3111,6.5534,0;.1746,3.2372,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-.2693,5.1062,0;-3.5196,5.6686,0;-1.5238,7.7451,0;.3438,6.2998,0;-.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;-2.1185,4.5879,0;-2.1173,6.079,0;-1.3699,4.0977,0;-.6994,6.5405,0;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;1.4379,6.0697,0;1.1844,7.037,0;1.7948,6.6801,0;.531,3.5879,0;-.1817,2.8865,0;-3.91,5.3562,0;-1.9418,8.0195,0;

Duplicates CHEMBL5198474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.sdf

Formula	C₁₈H₂₄N₂O₅
MW	348.4
InChIKey	FCIOVZSXJDHPAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	0.5774
PSA	85.85
MR	92.2926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.72238
PM7_Total_Energy_ev	-4383.83652
PM7_Electronic_Energy_ev	-35900.04096
PM7_Dipole_Debye	2.7556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	342.94
PM7_COSMO_Volue_cubic_ang	411.53
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.114
PM7_Electronigativity_ev	4.114
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.0206537726838585
OPENEYE_Name	3-[[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-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)CC4C(C(C(O4)OC)O)O
Canonical_SMILES	CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)Cn1c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C18H24N2O5/c1-18(2)7-8-19-13-10(18)5-4-6-11(13)20(17(19)23)9-12-14(21)15(22)16(24-3)25-12/h4-6,12,14-16,21-22H,7-9H2,1-3H3
InChI_3D	1S/C18H24N2O5/c1-18(2)7-8-19-13-10(18)5-4-6-11(13)20(17(19)23)9-12-14(21)15(22)16(24-3)25-12/h4-6,12,14-16,21-22H,7-9H2,1-3H3/t12-,14-,15-,16-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,8,9,18,4,5,12,6,10,11,13,7,14,19,20,23,24,21,25,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s10;s11;s4s8;s14;s14;;s12;s6s7s9;s5s7s18;d7;s12s13;s10;s11;s13s17;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;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;-1.8894,5.0323,0;-1.6239,5.998,0;-1.0529,4.4844,0;-.6235,6.0463,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.3111,6.5534,0;.1746,3.2372,0;2.6132,1.498,0;.8761,2.5245,0;3.3415,3.2049,0;-.2693,5.1062,0;-3.5196,5.6686,0;-1.5238,7.7451,0;.3438,6.2998,0;-.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;-2.1185,4.5879,0;-2.1173,6.079,0;-1.3699,4.0977,0;-.6994,6.5405,0;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;1.4379,6.0697,0;1.1844,7.037,0;1.7948,6.6801,0;.531,3.5879,0;-.1817,2.8865,0;-3.91,5.3562,0;-1.9418,8.0195,0;
Duplicates	CHEMBL5198474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198474.sdf