CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11804_p0 (9518)

Formula C₃₂H₃₈F₂N₂O₅S₂

MW 632.78

InChIKey SCXSQUUTGCWHFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 6.9489

PSA 108.59

MR 167.156

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.89461

PM7_Total_Energy_ev -7577.12575

PM7_Electronic_Energy_ev -74475.10956

PM7_Dipole_Debye 14.59218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 608.22

PM7_COSMO_Volue_cubic_ang 739.64

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.731014044282181

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

SMILES c1cc(ccc1CC(=O)N(C2CCN(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]1CCN(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

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/t31-/m1/s1

AuxInfo 1/0/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)/CRV:42.6,43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.8291,-1.8579,0;-1.5295,-3.5668,0;2.2475,5.8779,0;2.2475,4.1429,0;-2.8192,-2.0315,0;-2.5196,-3.7404,0;3.2527,5.8779,0;3.2527,4.1429,0;-2.2513,5.8757,0;-2.2539,4.1406,0;-3.7552,5.0103,0;-1.1893,-2.6264,0;1.75,5.0104,0;-1.75,5.0104,0;-3.2513,5.8801,0;-3.259,4.1361,0;-3.1695,-2.9736,0;3.7604,5.0104,0;.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;5.7604,5.0104,0;-.2043,-2.4537,0;0,4.0104,0;0,3.0104,0;2.1086,-1.169,0;0,5.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.3272,-2.1613,0;-3.9818,-4.1313,0;4.7604,6.0104,0;4.7604,4.0104,0;-3.7488,6.7476,0;-3.7603,3.2708,0;-4.1545,-3.1463,0;4.7604,5.0104,0;-1.657,-1.3884,0;-1.2079,-3.9497,0;1.9969,6.3105,0;1.9969,3.7102,0;-3.1391,-1.6472,0;-2.6897,-4.2106,0;3.5014,6.3116,0;3.5014,3.7092,0;-2.0006,6.3084,0;-2.0032,3.708,0;-4.2552,5.0125,0;-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;5.7604,5.5104,0;5.7604,4.5104,0;6.2604,5.0104,0;-.2907,-1.9612,0;-.118,-2.9462,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;0,5.5104,0;

Duplicates DB11804_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.sdf

Formula	C₃₂H₃₈F₂N₂O₅S₂
MW	632.78
InChIKey	SCXSQUUTGCWHFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	6.9489
PSA	108.59
MR	167.156
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.89461
PM7_Total_Energy_ev	-7577.12575
PM7_Electronic_Energy_ev	-74475.10956
PM7_Dipole_Debye	14.59218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	608.22
PM7_COSMO_Volue_cubic_ang	739.64
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.731014044282181
OPENEYE_Name	~{N}-[1-[(3~{R})-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-piperidyl]-~{N}-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILES	c1cc(ccc1CC(=O)N(C2CCN(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]1CCN(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
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/t31-/m1/s1
AuxInfo	1/0/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)/CRV:42.6,43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.8291,-1.8579,0;-1.5295,-3.5668,0;2.2475,5.8779,0;2.2475,4.1429,0;-2.8192,-2.0315,0;-2.5196,-3.7404,0;3.2527,5.8779,0;3.2527,4.1429,0;-2.2513,5.8757,0;-2.2539,4.1406,0;-3.7552,5.0103,0;-1.1893,-2.6264,0;1.75,5.0104,0;-1.75,5.0104,0;-3.2513,5.8801,0;-3.259,4.1361,0;-3.1695,-2.9736,0;3.7604,5.0104,0;.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;5.7604,5.0104,0;-.2043,-2.4537,0;0,4.0104,0;0,3.0104,0;2.1086,-1.169,0;0,5.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-4.3272,-2.1613,0;-3.9818,-4.1313,0;4.7604,6.0104,0;4.7604,4.0104,0;-3.7488,6.7476,0;-3.7603,3.2708,0;-4.1545,-3.1463,0;4.7604,5.0104,0;-1.657,-1.3884,0;-1.2079,-3.9497,0;1.9969,6.3105,0;1.9969,3.7102,0;-3.1391,-1.6472,0;-2.6897,-4.2106,0;3.5014,6.3116,0;3.5014,3.7092,0;-2.0006,6.3084,0;-2.0032,3.708,0;-4.2552,5.0125,0;-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;5.7604,5.5104,0;5.7604,4.5104,0;6.2604,5.0104,0;-.2907,-1.9612,0;-.118,-2.9462,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;0,5.5104,0;
Duplicates	DB11804_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11804_p0.sdf