CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11804_p7 (9519)

Formula C₃₂H₃₉F₂N₂O₅S₂

MW 633.79

InChIKey SCXSQUUTGCWHFU-ADRRUTPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 7.1631

PSA 109.79

MR 168.119

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.53332

PM7_Total_Energy_ev -7584.5977

PM7_Electronic_Energy_ev -82736.26016

PM7_Dipole_Debye 28.79443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.211

PM7_LUMO_Energy_ev -3.185

PM7_COSMO_Area_square_ang 524.61

PM7_COSMO_Volue_cubic_ang 754.38

PM7_Electron_Affinity_ev 3.185

PM7_Ionization_Energy_ev 12.211

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -7.698

PM7_Electronigativity_ev 7.698

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 6.565389319742965

OPENEYE_Name ~{N}-[1-[(3~{R})-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-1-ium-4-yl]-~{N}-ethyl-2-(4-methylsulfonylphenyl)acetamide

SMILES c1cc(ccc1CC(=O)N(C2CC[NH+](CC2)CCC(c3ccc(cc3)S(=O)(=O)C)c4cc(cc(c4)F)F)CC)S(=O)(=O)C

Canonical_SMILES CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)[C@@H]1CC[N@H+](CC1)CC[C@@H](c1cc(F)cc(c1)F)c1ccc(cc1)S(=O)(=O)C

InChI 1/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/p+1/fC32H39F2N2O5S2/h35H/q+1

InChI_3D 1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/p+1/t31-/m1/s1

AuxInfo 1/1/N:25,26,27,31,1,2,3,4,5,6,7,8,20,21,29,22,23,30,28,9,10,11,12,13,14,15,16,24,17,18,32,19,40,41,33,34,35,36,37,38,39,42,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(26,27)(33,34)(38,39)(40,41)/F:m/E:m/CRV:42.6,43.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s10;s9d11;d10s11;s5d6;s7d8;;;;s20;s21;s20s21;;;;s12s19;;s29;s25;s13s14s29;s22s23s30;s19s24s31;d19;;;;;s15;s16;s17s26d36d37;s18s27d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-1.8291,-1.8579,0;-1.5295,-3.5668,0;-1.2562,6.9898,0;-.1383,5.6629,0;-2.8192,-2.0315,0;-2.5196,-3.7404,0;-.4874,7.6375,0;.6304,6.3106,0;-4.6953,4.0896,0;-3.5794,2.761,0;-5.2879,2.4588,0;-1.1893,-2.6264,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-5.4629,3.4486,0;-4.3452,2.1099,0;-3.1695,-2.9736,0;.4598,7.3011,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0935,-.9963,0;-5.1394,-3.319,0;2.4424,7.6639,0;-.2043,-2.4537,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.1086,-1.169,0;-2.4161,4.8783,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.3272,-2.1613,0;-3.9818,-4.1313,0;1.1538,9.1934,0;2.5629,9.0729,0;-6.4023,3.7915,0;-4.1711,1.1252,0;-4.1545,-3.1463,0;1.7981,8.4286,0;-1.657,-1.3884,0;-1.2079,-3.9497,0;-1.7266,7.1592,0;-.0513,5.1706,0;-3.1391,-1.6472,0;-2.6897,-4.2106,0;-.5767,8.1294,0;1.1001,6.1391,0;-4.7824,4.582,0;-3.109,2.5916,0;-5.6717,2.1383,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0072,-.5038,0;3.1799,-1.4888,0;3.586,-.9099,0;-5.2258,-2.8265,0;-5.0531,-3.8115,0;-5.6319,-3.4053,0;2.8248,7.986,0;2.06,7.3417,0;2.7646,7.2815,0;-.2907,-1.9612,0;-.118,-2.9462,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;-2.7382,5.2607,0;.3221,2.3928,0;

Duplicates DB11804_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.sdf

Formula	C₃₂H₃₉F₂N₂O₅S₂
MW	633.79
InChIKey	SCXSQUUTGCWHFU-ADRRUTPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	7.1631
PSA	109.79
MR	168.119
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.53332
PM7_Total_Energy_ev	-7584.5977
PM7_Electronic_Energy_ev	-82736.26016
PM7_Dipole_Debye	28.79443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.211
PM7_LUMO_Energy_ev	-3.185
PM7_COSMO_Area_square_ang	524.61
PM7_COSMO_Volue_cubic_ang	754.38
PM7_Electron_Affinity_ev	3.185
PM7_Ionization_Energy_ev	12.211
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-7.698
PM7_Electronigativity_ev	7.698
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	6.565389319742965
OPENEYE_Name	~{N}-[1-[(3~{R})-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-1-ium-4-yl]-~{N}-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N(C2CC[NH+](CC2)CCC(c3ccc(cc3)S(=O)(=O)C)c4cc(cc(c4)F)F)CC)S(=O)(=O)C
Canonical_SMILES	CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)[C@@H]1CC[N@H+](CC1)CC[C@@H](c1cc(F)cc(c1)F)c1ccc(cc1)S(=O)(=O)C
InChI	1/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/p+1/fC32H39F2N2O5S2/h35H/q+1
InChI_3D	1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/p+1/t31-/m1/s1
AuxInfo	1/1/N:25,26,27,31,1,2,3,4,5,6,7,8,20,21,29,22,23,30,28,9,10,11,12,13,14,15,16,24,17,18,32,19,40,41,33,34,35,36,37,38,39,42,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(20,21)(26,27)(33,34)(38,39)(40,41)/F:m/E:m/CRV:42.6,43.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s10;s9d11;d10s11;s5d6;s7d8;;;;s20;s21;s20s21;;;;s12s19;;s29;s25;s13s14s29;s22s23s30;s19s24s31;d19;;;;;s15;s16;s17s26d36d37;s18s27d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-1.8291,-1.8579,0;-1.5295,-3.5668,0;-1.2562,6.9898,0;-.1383,5.6629,0;-2.8192,-2.0315,0;-2.5196,-3.7404,0;-.4874,7.6375,0;.6304,6.3106,0;-4.6953,4.0896,0;-3.5794,2.761,0;-5.2879,2.4588,0;-1.1893,-2.6264,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-5.4629,3.4486,0;-4.3452,2.1099,0;-3.1695,-2.9736,0;.4598,7.3011,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0935,-.9963,0;-5.1394,-3.319,0;2.4424,7.6639,0;-.2043,-2.4537,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.1086,-1.169,0;-2.4161,4.8783,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.3272,-2.1613,0;-3.9818,-4.1313,0;1.1538,9.1934,0;2.5629,9.0729,0;-6.4023,3.7915,0;-4.1711,1.1252,0;-4.1545,-3.1463,0;1.7981,8.4286,0;-1.657,-1.3884,0;-1.2079,-3.9497,0;-1.7266,7.1592,0;-.0513,5.1706,0;-3.1391,-1.6472,0;-2.6897,-4.2106,0;-.5767,8.1294,0;1.1001,6.1391,0;-4.7824,4.582,0;-3.109,2.5916,0;-5.6717,2.1383,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0072,-.5038,0;3.1799,-1.4888,0;3.586,-.9099,0;-5.2258,-2.8265,0;-5.0531,-3.8115,0;-5.6319,-3.4053,0;2.8248,7.986,0;2.06,7.3417,0;2.7646,7.2815,0;-.2907,-1.9612,0;-.118,-2.9462,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.1949,-1.6615,0;2.0222,-.6765,0;-2.7382,5.2607,0;.3221,2.3928,0;
Duplicates	DB11804_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p7.sdf