CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194851_s0_p7 (2537498)

Formula C₁₈H₂₆N₃O₃

MW 332.42

InChIKey COQSLVGZWNDCBU-DUWUJLQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.1233

PSA 55.24

MR 103.044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.06469

PM7_Total_Energy_ev -3999.83286

PM7_Electronic_Energy_ev -32413.35077

PM7_Dipole_Debye 7.9564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.464

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 351.5

PM7_COSMO_Volue_cubic_ang 402.41

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 11.464

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -7.6835

PM7_Electronigativity_ev 7.6835

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 7.807984691178415

OPENEYE_Name (5~{R})-1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-5-methyl-imidazolidin-2-one

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)NCC4C

Canonical_SMILES C[C@@H]1CNC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/p+1/fC18H26N3O3/h19-20H/q+1

InChI_3D 1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/p+1/t13-,14+,15+/m1/s1

AuxInfo 1/1/N:17,1,2,8,9,3,4,10,12,11,18,13,15,14,16,5,6,7,19,21,20,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s9s11;s12;s13;s15;s16;s7s12;s7s14s15;s10s11s18;d7;s5s13;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s21;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;2.2954,1.5717,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.458,.441,0;-2.6026,5.6308,0;.8675,.4975,0;2.5726,-.024,0;-2.255,4.6871,0;3.5467,-1.4778,0;-1.1275,3.3488,0;3.2866,1.4276,0;1.8525,.6702,0;0,2.0104,0;1.8293,2.4565,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9391,.5772,0;3.6433,-.0234,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;2.1893,-.3449,0;-1.8227,4.9384,0;3.1313,-1.7561,0;3.9621,-1.1995,0;3.825,-1.8932,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6352,1.786,0;.3221,2.3928,0;

Duplicates CHEMBL5194851_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.sdf

Formula	C₁₈H₂₆N₃O₃
MW	332.42
InChIKey	COQSLVGZWNDCBU-DUWUJLQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.1233
PSA	55.24
MR	103.044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.06469
PM7_Total_Energy_ev	-3999.83286
PM7_Electronic_Energy_ev	-32413.35077
PM7_Dipole_Debye	7.9564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.464
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	351.5
PM7_COSMO_Volue_cubic_ang	402.41
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	11.464
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-7.6835
PM7_Electronigativity_ev	7.6835
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	7.807984691178415
OPENEYE_Name	(5~{R})-1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-5-methyl-imidazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)NCC4C
Canonical_SMILES	C[C@@H]1CNC(=O)N1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/p+1/fC18H26N3O3/h19-20H/q+1
InChI_3D	1S/C18H25N3O3/c1-13-9-19-18(22)21(13)14-5-4-8-20(10-14)11-15-12-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,19,22)/p+1/t13-,14+,15+/m1/s1
AuxInfo	1/1/N:17,1,2,8,9,3,4,10,12,11,18,13,15,14,16,5,6,7,19,21,20,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;;;s9s11;s12;s13;s15;s16;s7s12;s7s14s15;s10s11s18;d7;s5s13;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s21;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;2.2954,1.5717,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.458,.441,0;-2.6026,5.6308,0;.8675,.4975,0;2.5726,-.024,0;-2.255,4.6871,0;3.5467,-1.4778,0;-1.1275,3.3488,0;3.2866,1.4276,0;1.8525,.6702,0;0,2.0104,0;1.8293,2.4565,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9391,.5772,0;3.6433,-.0234,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;2.1893,-.3449,0;-1.8227,4.9384,0;3.1313,-1.7561,0;3.9621,-1.1995,0;3.825,-1.8932,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6352,1.786,0;.3221,2.3928,0;
Duplicates	CHEMBL5194851_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194851_s0_p7.sdf