CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105987_s0_p0 (6265)

Formula C₂₉H₃₈N₂O₂S₂

MW 510.75

InChIKey NPGJNUNXJQWHMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

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 7.29

logP 7.2961

PSA 77.24

MR 151.664

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.72814

PM7_Total_Energy_ev -5390.72604

PM7_Electronic_Energy_ev -53332.89414

PM7_Dipole_Debye 5.91794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 522.82

PM7_COSMO_Volue_cubic_ang 655.81

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 2.868936415601883

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

SMILES c1ccc(cc1)CCCC2CCN(CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4cccs4

Canonical_SMILES CN(S(=O)(=O)c1cccs1)C[C@@H](c1ccccc1)CCN1CC[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

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/t28-/m0/s1

AuxInfo 1/0/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)/CRV:35.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3405,-5.183,0;-3.7604,5.0104,0;3.356,-5.3585,0;4.6862,-4.2446,0;-3.2629,4.1429,0;-3.2629,5.8779,0;3.3186,8.3473,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-2.2577,4.1429,0;-2.2577,5.8779,0;2.6474,7.604,0;2.8176,9.2126,0;3.0497,-3.6417,0;-1.75,5.0104,0;1.732,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,7.5104,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;0,2.0104,0;0,7.0104,0;.366,8.3764,0;1.366,6.6444,0;1.8381,9.0094,0;.866,7.5104,0;4.6615,-5.5663,0;-4.2604,5.0104,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-3.5135,3.7102,0;-3.5135,6.3105,0;3.8159,8.295,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-2.009,3.7092,0;-2.009,6.3116,0;2.7513,7.1149,0;3.0218,9.669,0;-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;-.616,7.9434,0;-1.116,7.0774,0;-1.299,7.7604,0;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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;

Duplicates CHEMBL105987_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.sdf

Formula	C₂₉H₃₈N₂O₂S₂
MW	510.75
InChIKey	NPGJNUNXJQWHMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
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	7.29
logP	7.2961
PSA	77.24
MR	151.664
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.72814
PM7_Total_Energy_ev	-5390.72604
PM7_Electronic_Energy_ev	-53332.89414
PM7_Dipole_Debye	5.91794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	522.82
PM7_COSMO_Volue_cubic_ang	655.81
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	2.868936415601883
OPENEYE_Name	~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)-1-piperidyl]butyl]thiophene-2-sulfonamide
SMILES	c1ccc(cc1)CCCC2CCN(CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4cccs4
Canonical_SMILES	CN(S(=O)(=O)c1cccs1)C[C@@H](c1ccccc1)CCN1CC[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
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/t28-/m0/s1
AuxInfo	1/0/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)/CRV:35.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3405,-5.183,0;-3.7604,5.0104,0;3.356,-5.3585,0;4.6862,-4.2446,0;-3.2629,4.1429,0;-3.2629,5.8779,0;3.3186,8.3473,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-2.2577,4.1429,0;-2.2577,5.8779,0;2.6474,7.604,0;2.8176,9.2126,0;3.0497,-3.6417,0;-1.75,5.0104,0;1.732,8.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,7.5104,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;0,2.0104,0;0,7.0104,0;.366,8.3764,0;1.366,6.6444,0;1.8381,9.0094,0;.866,7.5104,0;4.6615,-5.5663,0;-4.2604,5.0104,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-3.5135,3.7102,0;-3.5135,6.3105,0;3.8159,8.295,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-2.009,3.7092,0;-2.009,6.3116,0;2.7513,7.1149,0;3.0218,9.669,0;-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;-.616,7.9434,0;-1.116,7.0774,0;-1.299,7.7604,0;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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;
Duplicates	CHEMBL105987_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105987_s0_p0.sdf