CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187654_p0 (2529575)

Formula C₂₆H₂₉N₃O₃S

MW 463.59

InChIKey WGHPVQBOFUCPDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.0918

PSA 78.1

MR 138.905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.52827

PM7_Total_Energy_ev -5205.76209

PM7_Electronic_Energy_ev -49791.49346

PM7_Dipole_Debye 6.78969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 425.7

PM7_COSMO_Volue_cubic_ang 569.12

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.7446346153846153

OPENEYE_Name ~{N}-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-2,5-dimethyl-benzenesulfonamide

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)c4cc(ccc4C)C

Canonical_SMILES Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1)C

InChI 1/C26H29N3O3S/c1-20-8-9-21(2)25(18-20)33(31,32)27-24-12-10-23(11-13-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3

InChI_3D 1S/C26H29N3O3S/c1-20-8-9-21(2)25(18-20)33(31,32)27-24-12-10-23(11-13-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,6,7,8,9,4,5,10,11,22,23,20,21,12,26,15,16,14,13,17,18,19,29,28,27,30,31,32,33/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(31,32)/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8d12;s9;s10d11;s12d16;s13;;;s20;s21;s15;s16;s14;s19s20s21;s22s23s26;s17;d19;;;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;2.598,-2.2451,0;1.7305,-3.7476,0;1.7349,4.0203,0;-.0001,4.0203,0;7.8136,-2.2476,0;7.8165,-3.2476,0;3.4686,-2.7477,0;2.6011,-4.2502,0;6.0785,-2.2477,0;1.7334,-2.7476,0;.8674,3.5126,0;6.949,-1.7451,0;6.946,-3.7502,0;3.4745,-3.7528,0;6.0726,-3.2528,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.9505,-.7451,0;6.9512,-5.5002,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,-4.2528,0;.0014,-2.7476,0;5.7065,-4.6188,0;4.7065,-2.8868,0;5.2065,-3.7528,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.5973,-1.7451,0;1.2971,-3.997,0;2.1686,3.7716,0;-.4338,3.7716,0;8.2466,-1.9976,0;8.2499,-3.497,0;3.9008,-2.4964,0;2.5996,-4.7502,0;5.6462,-1.9964,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.4505,-.7444,0;7.4505,-.7458,0;6.9512,-.2451,0;7.4512,-5.4987,0;6.4512,-5.5017,0;6.9526,-6.0002,0;1.3674,2.5126,0;.3674,2.5126,0;4.3405,-4.7528,0;

Duplicates CHEMBL5187654_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.sdf

Formula	C₂₆H₂₉N₃O₃S
MW	463.59
InChIKey	WGHPVQBOFUCPDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.0918
PSA	78.1
MR	138.905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.52827
PM7_Total_Energy_ev	-5205.76209
PM7_Electronic_Energy_ev	-49791.49346
PM7_Dipole_Debye	6.78969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	425.7
PM7_COSMO_Volue_cubic_ang	569.12
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.7446346153846153
OPENEYE_Name	~{N}-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-2,5-dimethyl-benzenesulfonamide
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(cc3)NS(=O)(=O)c4cc(ccc4C)C
Canonical_SMILES	Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1)C
InChI	1/C26H29N3O3S/c1-20-8-9-21(2)25(18-20)33(31,32)27-24-12-10-23(11-13-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3
InChI_3D	1S/C26H29N3O3S/c1-20-8-9-21(2)25(18-20)33(31,32)27-24-12-10-23(11-13-24)26(30)29-16-14-28(15-17-29)19-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19H2,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,6,7,8,9,4,5,10,11,22,23,20,21,12,26,15,16,14,13,17,18,19,29,28,27,30,31,32,33/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(31,32)/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;s4d5;d6s7;s8d12;s9;s10d11;s12d16;s13;;;s20;s21;s15;s16;s14;s19s20s21;s22s23s26;s17;d19;;;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;2.598,-2.2451,0;1.7305,-3.7476,0;1.7349,4.0203,0;-.0001,4.0203,0;7.8136,-2.2476,0;7.8165,-3.2476,0;3.4686,-2.7477,0;2.6011,-4.2502,0;6.0785,-2.2477,0;1.7334,-2.7476,0;.8674,3.5126,0;6.949,-1.7451,0;6.946,-3.7502,0;3.4745,-3.7528,0;6.0726,-3.2528,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.9505,-.7451,0;6.9512,-5.5002,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,-4.2528,0;.0014,-2.7476,0;5.7065,-4.6188,0;4.7065,-2.8868,0;5.2065,-3.7528,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.5973,-1.7451,0;1.2971,-3.997,0;2.1686,3.7716,0;-.4338,3.7716,0;8.2466,-1.9976,0;8.2499,-3.497,0;3.9008,-2.4964,0;2.5996,-4.7502,0;5.6462,-1.9964,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.4505,-.7444,0;7.4505,-.7458,0;6.9512,-.2451,0;7.4512,-5.4987,0;6.4512,-5.5017,0;6.9526,-6.0002,0;1.3674,2.5126,0;.3674,2.5126,0;4.3405,-4.7528,0;
Duplicates	CHEMBL5187654_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187654_p0.sdf