CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108330_p7 (8890)

Formula C₂₃H₃₁N₂O₅S

MW 447.57

InChIKey NPCOJAZHFIITJO-HILOLWRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.2584

PSA 85.73

MR 125.235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.23079

PM7_Total_Energy_ev -5262.68318

PM7_Electronic_Energy_ev -49986.9027

PM7_Dipole_Debye 15.39152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev -3.36

PM7_COSMO_Area_square_ang 421.2

PM7_COSMO_Volue_cubic_ang 530.8

PM7_Electron_Affinity_ev 3.36

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -6.8165

PM7_Electronigativity_ev 6.8165

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 6.721347063503544

OPENEYE_Name ethyl (1~{S},2~{S},3~{R},5~{R},8~{R})-3-[[5-(dimethylamino)-1-naphthyl]sulfonyloxy]-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc2c(cccc2S(=O)(=O)OC3CC4CCC(C3C(=O)OCC)[NH+]4C)c(c1)N(C)C

Canonical_SMILES CCOC(=O)[C@@H]1[C@@H](C[C@@H]2[N@H+]([C@H]1CC2)C)OS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C23H30N2O5S/c1-5-29-23(26)22-19-13-12-15(25(19)4)14-20(22)30-31(27,28)21-11-7-8-16-17(21)9-6-10-18(16)24(2)3/h6-11,15,19-20,22H,5,12-14H2,1-4H3/p+1/fC23H31N2O5S/h25H/q+1

InChI_3D 1S/C23H30N2O5S/c1-5-29-23(26)22-19-13-12-15(25(19)4)14-20(22)30-31(27,28)21-11-7-8-16-17(21)9-6-10-18(16)24(2)3/h6-11,15,19-20,22H,5,12-14H2,1-4H3/p+1/t15-,19+,20-,22+/m1/s1

AuxInfo 1/1/N:19,21,22,20,23,1,2,4,3,5,6,12,13,14,16,7,8,9,17,18,10,15,11,25,24,26,27,28,29,30,31/E:(2,3)(27,28)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;s12;;s11;s12s14;s13s15;s14s15;;;;;s19;s16s17s20;s9s21s22;d11;;;s11s23;s18;s10d27d28s30;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:3.8653,2.0201,0;4.3198,-1.568,0;3.2295,1.2411,0;4.9494,-.7849,0;4.8589,1.8647,0;3.3263,-1.4113,0;4.5905,.1485,0;3.5971,.3052,0;5.2166,.9303,0;2.9627,-.4715,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.6511,-3.3477,0;-1.1924,4.4541,0;7.3061,-.2724,0;7.5733,1.439,0;-.4894,-2.3609,0;-1.9728,3.8288,0;6.9457,.6604,0;-2.0369,-1.0939,0;2.1323,.6732,0;1.818,-1.3019,0;-.3277,-1.374,0;.9876,-.1572,0;1.9751,-.3144,0;3.6866,2.4871,0;4.4999,-2.0344,0;2.7355,1.3184,0;5.4435,-.8621,0;5.1734,2.2534,0;3.0123,-1.8004,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.1577,-3.4286,0;-1.1446,-3.2668,0;-.732,-3.8411,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;6.8398,-.4526,0;7.7725,-.0921,0;7.4864,-.7387,0;7.184,1.7528,0;7.9625,1.1252,0;7.8871,1.8282,0;-.9828,-2.28,0;.004,-2.4417,0;-2.4162,4.06,0;

Duplicates CHEMBL108330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.sdf

Formula	C₂₃H₃₁N₂O₅S
MW	447.57
InChIKey	NPCOJAZHFIITJO-HILOLWRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.2584
PSA	85.73
MR	125.235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.23079
PM7_Total_Energy_ev	-5262.68318
PM7_Electronic_Energy_ev	-49986.9027
PM7_Dipole_Debye	15.39152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	-3.36
PM7_COSMO_Area_square_ang	421.2
PM7_COSMO_Volue_cubic_ang	530.8
PM7_Electron_Affinity_ev	3.36
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-6.8165
PM7_Electronigativity_ev	6.8165
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	6.721347063503544
OPENEYE_Name	ethyl (1~{S},2~{S},3~{R},5~{R},8~{R})-3-[[5-(dimethylamino)-1-naphthyl]sulfonyloxy]-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc2c(cccc2S(=O)(=O)OC3CC4CCC(C3C(=O)OCC)[NH+]4C)c(c1)N(C)C
Canonical_SMILES	CCOC(=O)[C@@H]1[C@@H](C[C@@H]2[N@H+]([C@H]1CC2)C)OS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C23H30N2O5S/c1-5-29-23(26)22-19-13-12-15(25(19)4)14-20(22)30-31(27,28)21-11-7-8-16-17(21)9-6-10-18(16)24(2)3/h6-11,15,19-20,22H,5,12-14H2,1-4H3/p+1/fC23H31N2O5S/h25H/q+1
InChI_3D	1S/C23H30N2O5S/c1-5-29-23(26)22-19-13-12-15(25(19)4)14-20(22)30-31(27,28)21-11-7-8-16-17(21)9-6-10-18(16)24(2)3/h6-11,15,19-20,22H,5,12-14H2,1-4H3/p+1/t15-,19+,20-,22+/m1/s1
AuxInfo	1/1/N:19,21,22,20,23,1,2,4,3,5,6,12,13,14,16,7,8,9,17,18,10,15,11,25,24,26,27,28,29,30,31/E:(2,3)(27,28)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;s12;;s11;s12s14;s13s15;s14s15;;;;;s19;s16s17s20;s9s21s22;d11;;;s11s23;s18;s10d27d28s30;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:3.8653,2.0201,0;4.3198,-1.568,0;3.2295,1.2411,0;4.9494,-.7849,0;4.8589,1.8647,0;3.3263,-1.4113,0;4.5905,.1485,0;3.5971,.3052,0;5.2166,.9303,0;2.9627,-.4715,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.6511,-3.3477,0;-1.1924,4.4541,0;7.3061,-.2724,0;7.5733,1.439,0;-.4894,-2.3609,0;-1.9728,3.8288,0;6.9457,.6604,0;-2.0369,-1.0939,0;2.1323,.6732,0;1.818,-1.3019,0;-.3277,-1.374,0;.9876,-.1572,0;1.9751,-.3144,0;3.6866,2.4871,0;4.4999,-2.0344,0;2.7355,1.3184,0;5.4435,-.8621,0;5.1734,2.2534,0;3.0123,-1.8004,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.1577,-3.4286,0;-1.1446,-3.2668,0;-.732,-3.8411,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;6.8398,-.4526,0;7.7725,-.0921,0;7.4864,-.7387,0;7.184,1.7528,0;7.9625,1.1252,0;7.8871,1.8282,0;-.9828,-2.28,0;.004,-2.4417,0;-2.4162,4.06,0;
Duplicates	CHEMBL108330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108330_p7.sdf