CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106569_s0_p0 (6940)

Formula C₃₄H₄₁N₃O₂S₂

MW 587.84

InChIKey GILCGZNDDDZZSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.85

logP 8.3581

PSA 90.13

MR 174.895

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.6633

PM7_Total_Energy_ev -6231.42814

PM7_Electronic_Energy_ev -69034.3149

PM7_Dipole_Debye 6.43365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 544.87

PM7_COSMO_Volue_cubic_ang 751.96

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 3.1799349015317286

OPENEYE_Name ~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)-1-piperidyl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide

SMILES c1ccc(cc1)CCCC2CCN(CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4ccc(s4)c5ccccn5

Canonical_SMILES CN(S(=O)(=O)c1ccc(s1)c1ccccn1)C[C@@H](c1ccccc1)CCN1CC[C@H](CC1)CCCc1ccccc1

InChI 1/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3

InChI_3D 1S/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/t31-/m0/s1

AuxInfo 1/0/N:27,1,2,3,4,5,6,7,8,30,9,10,28,29,11,12,13,14,15,22,23,31,16,24,25,32,33,17,26,18,34,19,20,21,35,37,36,38,39,40,41/E:(4,5)(6,7)(11,12)(15,16)(20,21)(24,25)(38,39)/CRV:41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;s22s23;;s17;s26;s28s29;;s31;;s18s31s33;d16s19;s24s25s32;s27s33;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:10.9711,-4.4863,0;9.3767,5.5983,0;10.009,-4.7593,0;11.2214,-3.5181,0;8.9683,4.6854,0;8.7951,6.4118,0;;-.8675,.4975,0;9.29,-4.0569,0;10.5023,-2.8157,0;7.9681,4.5851,0;7.7949,6.3115,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;9.533,-3.0815,0;7.3763,5.3976,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;5.2223,.6461,0;6.9486,.8192,0;5.1219,1.6463,0;6.8483,1.8194,0;6.1351,.2376,0;3.0611,5.8352,0;8.8176,-2.3828,0;7.3869,-.9852,0;8.1023,-1.684,0;5.7349,4.228,0;5.8347,3.233,0;4.6401,5.1232,0;5.6351,5.223,0;0,2.0104,0;5.9344,2.238,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;1.8395,2.9951,0;3.234,4.1118,0;11.3288,-4.8357,0;9.8742,5.6482,0;9.886,-5.2439,0;11.703,-3.3838,0;9.2608,4.28,0;9.0013,6.8673,0;0,-.5,0;-1.3001,.2469,0;8.809,-4.1933,0;10.6275,-2.3317,0;7.7639,4.1287,0;7.5042,6.7182,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;5.0999,.1613,0;4.7236,.6828,0;7.43,.9543,0;7.1648,.3684,0;4.6409,1.5098,0;4.9031,2.0958,0;6.9735,2.3035,0;7.3468,1.7812,0;5.8539,-.1758,0;2.6552,5.5433,0;3.467,6.1272,0;2.7692,6.2411,0;8.4682,-2.7404,0;9.167,-2.0251,0;7.7363,-.6275,0;7.0375,-1.3429,0;7.7529,-2.0417,0;8.4517,-1.3263,0;5.2374,4.1781,0;6.2324,4.2779,0;6.3322,3.2829,0;5.3372,3.1831,0;4.69,4.6257,0;4.5902,5.6207,0;5.5852,5.7205,0;

Duplicates CHEMBL106569_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.sdf

Formula	C₃₄H₄₁N₃O₂S₂
MW	587.84
InChIKey	GILCGZNDDDZZSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.85
logP	8.3581
PSA	90.13
MR	174.895
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.6633
PM7_Total_Energy_ev	-6231.42814
PM7_Electronic_Energy_ev	-69034.3149
PM7_Dipole_Debye	6.43365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	544.87
PM7_COSMO_Volue_cubic_ang	751.96
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	3.1799349015317286
OPENEYE_Name	~{N}-methyl-~{N}-[(2~{R})-2-phenyl-4-[4-(3-phenylpropyl)-1-piperidyl]butyl]-5-(2-pyridyl)thiophene-2-sulfonamide
SMILES	c1ccc(cc1)CCCC2CCN(CC2)CCC(c3ccccc3)CN(C)S(=O)(=O)c4ccc(s4)c5ccccn5
Canonical_SMILES	CN(S(=O)(=O)c1ccc(s1)c1ccccn1)C[C@@H](c1ccccc1)CCN1CC[C@H](CC1)CCCc1ccccc1
InChI	1/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3
InChI_3D	1S/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3/t31-/m0/s1
AuxInfo	1/0/N:27,1,2,3,4,5,6,7,8,30,9,10,28,29,11,12,13,14,15,22,23,31,16,24,25,32,33,17,26,18,34,19,20,21,35,37,36,38,39,40,41/E:(4,5)(6,7)(11,12)(15,16)(20,21)(24,25)(38,39)/CRV:41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s14;s8;d9s10;d11s12;d13;d14s19;d15;;;s22;s23;s22s23;;s17;s26;s28s29;;s31;;s18s31s33;d16s19;s24s25s32;s27s33;;;s20s21;s21s37d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:10.9711,-4.4863,0;9.3767,5.5983,0;10.009,-4.7593,0;11.2214,-3.5181,0;8.9683,4.6854,0;8.7951,6.4118,0;;-.8675,.4975,0;9.29,-4.0569,0;10.5023,-2.8157,0;7.9681,4.5851,0;7.7949,6.3115,0;.8675,.4975,0;2.646,1.588,0;3.3187,2.33,0;-.8675,1.5027,0;9.533,-3.0815,0;7.3763,5.3976,0;.8675,1.5027,0;1.735,2.0001,0;2.8229,3.2002,0;5.2223,.6461,0;6.9486,.8192,0;5.1219,1.6463,0;6.8483,1.8194,0;6.1351,.2376,0;3.0611,5.8352,0;8.8176,-2.3828,0;7.3869,-.9852,0;8.1023,-1.684,0;5.7349,4.228,0;5.8347,3.233,0;4.6401,5.1232,0;5.6351,5.223,0;0,2.0104,0;5.9344,2.238,0;3.6451,5.0234,0;2.3224,4.5229,0;4.1456,3.7008,0;1.8395,2.9951,0;3.234,4.1118,0;11.3288,-4.8357,0;9.8742,5.6482,0;9.886,-5.2439,0;11.703,-3.3838,0;9.2608,4.28,0;9.0013,6.8673,0;0,-.5,0;-1.3001,.2469,0;8.809,-4.1933,0;10.6275,-2.3317,0;7.7639,4.1287,0;7.5042,6.7182,0;1.3001,.2469,0;2.7477,1.0984,0;3.8157,2.2754,0;-1.3012,1.7514,0;5.0999,.1613,0;4.7236,.6828,0;7.43,.9543,0;7.1648,.3684,0;4.6409,1.5098,0;4.9031,2.0958,0;6.9735,2.3035,0;7.3468,1.7812,0;5.8539,-.1758,0;2.6552,5.5433,0;3.467,6.1272,0;2.7692,6.2411,0;8.4682,-2.7404,0;9.167,-2.0251,0;7.7363,-.6275,0;7.0375,-1.3429,0;7.7529,-2.0417,0;8.4517,-1.3263,0;5.2374,4.1781,0;6.2324,4.2779,0;6.3322,3.2829,0;5.3372,3.1831,0;4.69,4.6257,0;4.5902,5.6207,0;5.5852,5.7205,0;
Duplicates	CHEMBL106569_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106569_s0_p0.sdf