CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191131_p0 (2533418)

Formula C₂₆H₂₉ClN₂O₃S₂

MW 517.1

InChIKey JDANDDYFURDEGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 6.8184

PSA 95.26

MR 140.364

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.78101

PM7_Total_Energy_ev -5460.77803

PM7_Electronic_Energy_ev -49978.39005

PM7_Dipole_Debye 4.28144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 513.82

PM7_COSMO_Volue_cubic_ang 625.26

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.6722317739254335

OPENEYE_Name 4-[2-[(5-chloro-2-propoxy-phenyl)methyl-(3-thienylmethyl)amino]ethyl]-~{N}-prop-2-ynyl-benzenesulfonamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(Cc2ccsc2)Cc3cc(ccc3OCCC)Cl

Canonical_SMILES CCCOc1ccc(cc1CN(Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl

InChI 1/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3

InChI_3D 1S/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3

AuxInfo 1/0/N:1,19,2,24,3,4,8,6,7,5,21,9,20,25,26,11,10,22,23,12,13,14,15,18,17,16,34,27,28,29,30,31,32,33/E:(5,6)(8,9)(30,31)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;s2;s13;s14;s15;s19;s21;s24;s20;s22s23s25;;;s16s26;s11s12;s17s27d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-3.6679,-8.3303,0;-2.6733,-8.227,0;1.5408,-5.1667,0;-.0434,-4.4591,0;5.5678,-.3926,0;1.1308,-6.0845,0;-.4533,-5.3769,0;6.1588,-1.2057,0;;4.7555,-2.2259,0;-.3065,.9518,0;1.3133,.9518,0;.9516,-4.3586,0;1.0015,0,0;4.1644,-1.4128,0;4.5736,-.5003,0;.1317,-6.1942,0;5.7557,-2.1265,0;5.2051,3.0495,0;-1.6786,-8.1237,0;1.3594,-3.4456,0;1.5883,-.8097,0;3.1698,-1.5161,0;4.7986,2.1359,0;1.7673,-2.5325,0;4.3921,1.2222,0;-.684,-8.0203,0;2.1751,-1.6195,0;.6369,-7.5151,0;-1.1892,-6.6994,0;3.9856,.3086,0;.5008,1.5426,0;-.2762,-7.1073,0;6.3437,-2.9353,0;-4.1653,-8.382,0;2.038,-5.1143,0;-.3362,-4.0538,0;5.7704,.0645,0;1.4254,-6.4885,0;-.9508,-5.4271,0;6.6559,-1.1519,0;-.2944,-.4041,0;4.5508,-2.6821,0;-.7821,1.1061,0;1.789,1.1056,0;5.662,2.8462,0;4.7483,3.2528,0;5.4084,3.5063,0;-1.7303,-7.6263,0;-1.627,-8.621,0;.9029,-3.2416,0;1.816,-3.6495,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.2214,-2.0134,0;3.1181,-1.0188,0;4.3418,2.3391,0;5.2555,1.9326,0;1.3108,-2.3286,0;2.2238,-2.7364,0;3.9353,1.4255,0;4.8489,1.019,0;-.3906,-8.4252,0;

Duplicates CHEMBL5191131_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.sdf

Formula	C₂₆H₂₉ClN₂O₃S₂
MW	517.1
InChIKey	JDANDDYFURDEGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	6.8184
PSA	95.26
MR	140.364
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.78101
PM7_Total_Energy_ev	-5460.77803
PM7_Electronic_Energy_ev	-49978.39005
PM7_Dipole_Debye	4.28144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	513.82
PM7_COSMO_Volue_cubic_ang	625.26
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.6722317739254335
OPENEYE_Name	4-[2-[(5-chloro-2-propoxy-phenyl)methyl-(3-thienylmethyl)amino]ethyl]-~{N}-prop-2-ynyl-benzenesulfonamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(Cc2ccsc2)Cc3cc(ccc3OCCC)Cl
Canonical_SMILES	CCCOc1ccc(cc1CN(Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl
InChI	1/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3
InChI_3D	1S/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3
AuxInfo	1/0/N:1,19,2,24,3,4,8,6,7,5,21,9,20,25,26,11,10,22,23,12,13,14,15,18,17,16,34,27,28,29,30,31,32,33/E:(5,6)(8,9)(30,31)/CRV:34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;s2;s13;s14;s15;s19;s21;s24;s20;s22s23s25;;;s16s26;s11s12;s17s27d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-3.6679,-8.3303,0;-2.6733,-8.227,0;1.5408,-5.1667,0;-.0434,-4.4591,0;5.5678,-.3926,0;1.1308,-6.0845,0;-.4533,-5.3769,0;6.1588,-1.2057,0;;4.7555,-2.2259,0;-.3065,.9518,0;1.3133,.9518,0;.9516,-4.3586,0;1.0015,0,0;4.1644,-1.4128,0;4.5736,-.5003,0;.1317,-6.1942,0;5.7557,-2.1265,0;5.2051,3.0495,0;-1.6786,-8.1237,0;1.3594,-3.4456,0;1.5883,-.8097,0;3.1698,-1.5161,0;4.7986,2.1359,0;1.7673,-2.5325,0;4.3921,1.2222,0;-.684,-8.0203,0;2.1751,-1.6195,0;.6369,-7.5151,0;-1.1892,-6.6994,0;3.9856,.3086,0;.5008,1.5426,0;-.2762,-7.1073,0;6.3437,-2.9353,0;-4.1653,-8.382,0;2.038,-5.1143,0;-.3362,-4.0538,0;5.7704,.0645,0;1.4254,-6.4885,0;-.9508,-5.4271,0;6.6559,-1.1519,0;-.2944,-.4041,0;4.5508,-2.6821,0;-.7821,1.1061,0;1.789,1.1056,0;5.662,2.8462,0;4.7483,3.2528,0;5.4084,3.5063,0;-1.7303,-7.6263,0;-1.627,-8.621,0;.9029,-3.2416,0;1.816,-3.6495,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.2214,-2.0134,0;3.1181,-1.0188,0;4.3418,2.3391,0;5.2555,1.9326,0;1.3108,-2.3286,0;2.2238,-2.7364,0;3.9353,1.4255,0;4.8489,1.019,0;-.3906,-8.4252,0;
Duplicates	CHEMBL5191131_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p0.sdf