CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104628_p0 (4811)

Formula C₂₉H₃₆N₂O₂S₂

MW 508.74

InChIKey XFUFLHWCWMCAGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 6.8439

PSA 77.24

MR 153.465

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.09194

PM7_Total_Energy_ev -5363.75251

PM7_Electronic_Energy_ev -50880.23213

PM7_Dipole_Debye 5.76726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 526.95

PM7_COSMO_Volue_cubic_ang 630.4

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.8795200050012504

OPENEYE_Name 4-(3-phenylpropyl)-1-[[(1~{S},3~{S},4~{S})-4-phenyl-1-(2-thienylsulfonyl)pyrrolidin-3-yl]methyl]piperidine

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5cccs5

Canonical_SMILES O=S(=O)(c1cccs1)N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@H](CC1)CCCc1ccccc1

InChI 1/C29H36N2O2S2/c32-35(33,29-15-8-20-34-29)31-22-27(28(23-31)26-13-5-2-6-14-26)21-30-18-16-25(17-19-30)12-7-11-24-9-3-1-4-10-24/h1-6,8-10,13-15,20,25,27-28H,7,11-12,16-19,21-23H2

InChI_3D 1S/C29H36N2O2S2/c32-35(33,29-15-8-20-34-29)31-22-27(28(23-31)26-13-5-2-6-14-26)21-30-18-16-25(17-19-30)12-7-11-24-9-3-1-4-10-24/h1-6,8-10,13-15,20,25,27-28H,7,11-12,16-19,21-23H2/t27-,28+/m0/s1

AuxInfo 1/0/N:2,1,5,6,3,4,29,7,10,11,26,27,8,9,12,17,18,19,20,13,28,22,21,15,24,14,25,23,16,30,31,32,33,34,35/E:(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)(32,33)/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;;;s17;s18;;;s14s21;s17s18;s22s23;s15;s24;s25;s26s27;s19s20s28;s21s22;;;s13s16;s16s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;4.7604,6.8108,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;3.7639,6.9109,0;4.9701,5.8331,0;-.9214,7.3385,0;3.0497,-3.6417,0;3.3585,5.9951,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;;0,4.7604,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;2.592,4.8066,0;2.17,6.7616,0;4.1078,5.326,0;2.381,5.7841,0;-1.9421,9.632,0;4.6615,-5.5663,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;5.0937,7.1834,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;4.2136,-3.0048,0;3.5125,7.3431,0;5.4279,5.632,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;-.321,-.3833,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;

Duplicates CHEMBL104628_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.sdf

Formula	C₂₉H₃₆N₂O₂S₂
MW	508.74
InChIKey	XFUFLHWCWMCAGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	6.8439
PSA	77.24
MR	153.465
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.09194
PM7_Total_Energy_ev	-5363.75251
PM7_Electronic_Energy_ev	-50880.23213
PM7_Dipole_Debye	5.76726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	526.95
PM7_COSMO_Volue_cubic_ang	630.4
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.8795200050012504
OPENEYE_Name	4-(3-phenylpropyl)-1-[[(1~{S},3~{S},4~{S})-4-phenyl-1-(2-thienylsulfonyl)pyrrolidin-3-yl]methyl]piperidine
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5cccs5
Canonical_SMILES	O=S(=O)(c1cccs1)N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[C@H](CC1)CCCc1ccccc1
InChI	1/C29H36N2O2S2/c32-35(33,29-15-8-20-34-29)31-22-27(28(23-31)26-13-5-2-6-14-26)21-30-18-16-25(17-19-30)12-7-11-24-9-3-1-4-10-24/h1-6,8-10,13-15,20,25,27-28H,7,11-12,16-19,21-23H2
InChI_3D	1S/C29H36N2O2S2/c32-35(33,29-15-8-20-34-29)31-22-27(28(23-31)26-13-5-2-6-14-26)21-30-18-16-25(17-19-30)12-7-11-24-9-3-1-4-10-24/h1-6,8-10,13-15,20,25,27-28H,7,11-12,16-19,21-23H2/t27-,28+/m0/s1
AuxInfo	1/0/N:2,1,5,6,3,4,29,7,10,11,26,27,8,9,12,17,18,19,20,13,28,22,21,15,24,14,25,23,16,30,31,32,33,34,35/E:(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)(32,33)/CRV:35.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;;;s17;s18;;;s14s21;s17s18;s22s23;s15;s24;s25;s26s27;s19s20s28;s21s22;;;s13s16;s16s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-1.7388,9.1752,0;4.3405,-5.183,0;-.744,9.0734,0;-2.3291,8.3679,0;3.356,-5.3585,0;4.6862,-4.2446,0;4.7604,6.8108,0;-.3352,8.1551,0;-1.9203,7.4496,0;2.7106,-4.5879,0;4.0408,-3.4739,0;3.7639,6.9109,0;4.9701,5.8331,0;-.9214,7.3385,0;3.0497,-3.6417,0;3.3585,5.9951,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;;0,4.7604,0;2.4077,-2.875,0;1.1236,-1.3417,0;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;2.592,4.8066,0;2.17,6.7616,0;4.1078,5.326,0;2.381,5.7841,0;-1.9421,9.632,0;4.6615,-5.5663,0;-.4506,9.4783,0;-2.8262,8.421,0;3.1852,-5.8285,0;5.1788,-4.1589,0;5.0937,7.1834,0;.1622,8.1042,0;-2.2155,7.046,0;2.2184,-4.6757,0;4.2136,-3.0048,0;3.5125,7.3431,0;5.4279,5.632,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;-.321,-.3833,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;
Duplicates	CHEMBL104628_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p0.sdf