CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104628_p7 (4812)

Formula C₂₉H₃₇N₂O₂S₂

MW 509.74

InChIKey XFUFLHWCWMCAGA-POQCLMEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 7.0581

PSA 78.44

MR 154.428

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.68584

PM7_Total_Energy_ev -5371.20885

PM7_Electronic_Energy_ev -51436.57411

PM7_Dipole_Debye 7.52814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 532.16

PM7_COSMO_Volue_cubic_ang 633.82

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 7.202102781456953

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

SMILES c1ccc(cc1)C2CN(CC2C[NH+]3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5cccs5

Canonical_SMILES O=S(=O)(c1cccs1)N1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[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/p+1/fC29H37N2O2S2/h30H/q+1

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/p+1/t27-,28+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:35.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;.0646,9.3223,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.7621,8.7569,0;.8549,8.7097,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-.4821,7.7952,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;;-2.255,4.6871,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-1.7053,6.2129,0;-.3025,6.3925,0;-1.8848,7.6157,0;.5221,7.7663,0;-1.0937,7.0041,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;.0794,9.8221,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.2328,8.9254,0;1.3346,8.8509,0;-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;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-.321,-.3833,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;.3221,2.3928,0;

Duplicates CHEMBL104628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.sdf

Formula	C₂₉H₃₇N₂O₂S₂
MW	509.74
InChIKey	XFUFLHWCWMCAGA-POQCLMEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	7.0581
PSA	78.44
MR	154.428
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.68584
PM7_Total_Energy_ev	-5371.20885
PM7_Electronic_Energy_ev	-51436.57411
PM7_Dipole_Debye	7.52814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	532.16
PM7_COSMO_Volue_cubic_ang	633.82
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	7.202102781456953
OPENEYE_Name	4-(3-phenylpropyl)-1-[[(1~{S},3~{S},4~{S})-4-phenyl-1-(2-thienylsulfonyl)pyrrolidin-3-yl]methyl]piperidin-1-ium
SMILES	c1ccc(cc1)C2CN(CC2C[NH+]3CCC(CC3)CCCc4ccccc4)S(=O)(=O)c5cccs5
Canonical_SMILES	O=S(=O)(c1cccs1)N1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[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/p+1/fC29H37N2O2S2/h30H/q+1
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/p+1/t27-,28+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:35.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;.0646,9.3223,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.7621,8.7569,0;.8549,8.7097,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-.4821,7.7952,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;;-2.255,4.6871,0;2.4077,-2.875,0;1.1236,-1.3417,0;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-1.7053,6.2129,0;-.3025,6.3925,0;-1.8848,7.6157,0;.5221,7.7663,0;-1.0937,7.0041,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;.0794,9.8221,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.2328,8.9254,0;1.3346,8.8509,0;-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;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-.321,-.3833,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;.3221,2.3928,0;
Duplicates	CHEMBL104628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104628_p7.sdf