CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105987_s0_p7 (6266)

Formula C₂₉H₃₉N₂O₂S₂

MW 511.76

InChIKey NPGJNUNXJQWHMD-AHIADESWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

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 7.29

logP 7.5103

PSA 78.44

MR 152.627

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.50236

PM7_Total_Energy_ev -5399.09514

PM7_Electronic_Energy_ev -55058.7856

PM7_Dipole_Debye 9.66283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 514.67

PM7_COSMO_Volue_cubic_ang 649.26

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -7.168

PM7_Electronigativity_ev 7.168

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 6.707601044386423

OPENEYE_Name ~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-ium-1-yl]butyl]thiophene-2-sulfonamide

SMILES c1ccc(cc1)CCCC2CC[NH+](CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4cccs4

Canonical_SMILES CN(S(=O)(=O)c1cccs1)C[C@@H](c1ccccc1)CC[N@@H+]1CC[C@H](CC1)CCCc1ccccc1

InChI 1/C29H38N2O2S2/c1-30(35(32,33)29-16-9-23-34-29)24-28(27-14-6-3-7-15-27)19-22-31-20-17-26(18-21-31)13-8-12-25-10-4-2-5-11-25/h2-7,9-11,14-16,23,26,28H,8,12-13,17-22,24H2,1H3/p+1/fC29H39N2O2S2/h31H/q+1

InChI_3D 1S/C29H38N2O2S2/c1-30(35(32,33)29-16-9-23-34-29)24-28(27-14-6-3-7-15-27)19-22-31-20-17-26(18-21-31)13-8-12-25-10-4-2-5-11-25/h2-7,9-11,14-16,23,26,28H,8,12-13,17-22,24H2,1H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,25,7,8,9,23,24,10,11,12,17,18,26,19,20,27,13,28,14,21,15,29,16,31,30,32,33,34,35/E:(4,5)(6,7)(10,11)(14,15)(17,18)(20,21)(32,33)/F:m/E:m/CRV:35.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;;;s17;s18;s17s18;;s14;s21;s23s24;;s26;;s15s26s28;s19s20s27;s22s28;;;s13s16;s16s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:4.3405,-5.183,0;-5.292,2.4555,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.3526,2.1126,0;-5.4704,3.4395,0;2.274,4.4902,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.5838,2.7603,0;-4.7017,4.0871,0;1.2731,4.5246,0;2.613,5.431,0;3.0497,-3.6417,0;-3.7545,3.7508,0;.9942,5.4866,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.0621,7.1514,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.6513,5.5226,0;-2.4161,4.8783,0;0,2.0104,0;-.8865,6.1669,0;.394,6.7671,0;-.2863,4.8864,0;1.8265,6.0491,0;.0538,5.8267,0;4.6615,-5.5663,0;-5.6744,2.1334,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2655,1.6203,0;-5.9408,3.6089,0;2.5544,4.0762,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.1141,2.5888,0;-4.7909,4.5791,0;.966,4.1301,0;3.0936,5.5688,0;-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;-.5699,7.2392,0;-1.5544,7.0636,0;-1.1499,7.6436,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3292,5.1402,0;-1.9735,5.905,0;-2.7382,5.2607,0;.3221,2.3928,0;

Duplicates CHEMBL105987_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.sdf

Formula	C₂₉H₃₉N₂O₂S₂
MW	511.76
InChIKey	NPGJNUNXJQWHMD-AHIADESWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
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	7.29
logP	7.5103
PSA	78.44
MR	152.627
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.50236
PM7_Total_Energy_ev	-5399.09514
PM7_Electronic_Energy_ev	-55058.7856
PM7_Dipole_Debye	9.66283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	514.67
PM7_COSMO_Volue_cubic_ang	649.26
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-7.168
PM7_Electronigativity_ev	7.168
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	6.707601044386423
OPENEYE_Name	~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-ium-1-yl]butyl]thiophene-2-sulfonamide
SMILES	c1ccc(cc1)CCCC2CC[NH+](CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4cccs4
Canonical_SMILES	CN(S(=O)(=O)c1cccs1)C[C@@H](c1ccccc1)CC[N@@H+]1CC[C@H](CC1)CCCc1ccccc1
InChI	1/C29H38N2O2S2/c1-30(35(32,33)29-16-9-23-34-29)24-28(27-14-6-3-7-15-27)19-22-31-20-17-26(18-21-31)13-8-12-25-10-4-2-5-11-25/h2-7,9-11,14-16,23,26,28H,8,12-13,17-22,24H2,1H3/p+1/fC29H39N2O2S2/h31H/q+1
InChI_3D	1S/C29H38N2O2S2/c1-30(35(32,33)29-16-9-23-34-29)24-28(27-14-6-3-7-15-27)19-22-31-20-17-26(18-21-31)13-8-12-25-10-4-2-5-11-25/h2-7,9-11,14-16,23,26,28H,8,12-13,17-22,24H2,1H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,25,7,8,9,23,24,10,11,12,17,18,26,19,20,27,13,28,14,21,15,29,16,31,30,32,33,34,35/E:(4,5)(6,7)(10,11)(14,15)(17,18)(20,21)(32,33)/F:m/E:m/CRV:35.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;s7;d7;d8s9;d10s11;d12;;;s17;s18;s17s18;;s14;s21;s23s24;;s26;;s15s26s28;s19s20s27;s22s28;;;s13s16;s16s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:4.3405,-5.183,0;-5.292,2.4555,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.3526,2.1126,0;-5.4704,3.4395,0;2.274,4.4902,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-3.5838,2.7603,0;-4.7017,4.0871,0;1.2731,4.5246,0;2.613,5.431,0;3.0497,-3.6417,0;-3.7545,3.7508,0;.9942,5.4866,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.0621,7.1514,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.6513,5.5226,0;-2.4161,4.8783,0;0,2.0104,0;-.8865,6.1669,0;.394,6.7671,0;-.2863,4.8864,0;1.8265,6.0491,0;.0538,5.8267,0;4.6615,-5.5663,0;-5.6744,2.1334,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2655,1.6203,0;-5.9408,3.6089,0;2.5544,4.0762,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-3.1141,2.5888,0;-4.7909,4.5791,0;.966,4.1301,0;3.0936,5.5688,0;-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;-.5699,7.2392,0;-1.5544,7.0636,0;-1.1499,7.6436,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3292,5.1402,0;-1.9735,5.905,0;-2.7382,5.2607,0;.3221,2.3928,0;
Duplicates	CHEMBL105987_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p7.sdf