CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187359_p0 (2529261)

Formula C₂₆H₂₉N₃O₄S

MW 479.59

InChIKey GYXDLBIGSQTSGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.792

PSA 87.33

MR 140.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.5689

PM7_Total_Energy_ev -5500.66055

PM7_Electronic_Energy_ev -52292.8079

PM7_Dipole_Debye 3.46221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 438.84

PM7_COSMO_Volue_cubic_ang 594.25

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.6475331626716314

OPENEYE_Name 4-methoxy-~{N}-[4-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide

SMILES c1cc(cc(c1)C)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)C

InChI 1/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3

InChI_3D 1S/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3

AuxInfo 1/0/N:24,25,1,3,2,4,5,6,7,8,9,10,11,22,23,20,21,12,26,15,14,13,16,17,18,19,29,28,27,30,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(31,32)/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;;s2d12;s4d5;d3s12;s6d7;s8d9;s10d11;s13;;;s20;s21;s15;;s14;s19s20s21;s22s23s26;s16;d19;;;s17s25;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:-2.3831,-2.3701,0;-1.5149,-1.8738,0;-2.3846,-3.3753,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.8706,9.2781,0;-1.7381,7.7756,0;-.6496,-3.3778,0;-.6481,-2.3726,0;.8674,3.5126,0;-1.5178,-3.8842,0;.8674,5.523,0;-2.6057,9.2782,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5193,-4.8842,0;-4.3378,9.2782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-3.4717,9.7782,0;.0014,7.773,0;-2.8154,-2.1188,0;-1.5142,-1.3738,0;-2.8187,-3.6234,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4383,9.5294,0;-1.7396,7.2756,0;-.2162,-3.6271,0;-.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;-1.0193,-4.885,0;-2.0193,-4.8835,0;-1.52,-5.3842,0;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5187359_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.sdf

Formula	C₂₆H₂₉N₃O₄S
MW	479.59
InChIKey	GYXDLBIGSQTSGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.792
PSA	87.33
MR	140.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.5689
PM7_Total_Energy_ev	-5500.66055
PM7_Electronic_Energy_ev	-52292.8079
PM7_Dipole_Debye	3.46221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	438.84
PM7_COSMO_Volue_cubic_ang	594.25
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.6475331626716314
OPENEYE_Name	4-methoxy-~{N}-[4-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)C)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)C
InChI	1/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3
InChI_3D	1S/C26H29N3O4S/c1-20-4-3-5-22(18-20)26(30)29-16-14-28(15-17-29)19-21-6-8-23(9-7-21)27-34(31,32)25-12-10-24(33-2)11-13-25/h3-13,18,27H,14-17,19H2,1-2H3
AuxInfo	1/0/N:24,25,1,3,2,4,5,6,7,8,9,10,11,22,23,20,21,12,26,15,14,13,16,17,18,19,29,28,27,30,31,32,33,34/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(31,32)/CRV:34.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;;s2d12;s4d5;d3s12;s6d7;s8d9;s10d11;s13;;;s20;s21;s15;;s14;s19s20s21;s22s23s26;s16;d19;;;s17s25;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:-2.3831,-2.3701,0;-1.5149,-1.8738,0;-2.3846,-3.3753,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.8706,9.2781,0;-1.7381,7.7756,0;-.6496,-3.3778,0;-.6481,-2.3726,0;.8674,3.5126,0;-1.5178,-3.8842,0;.8674,5.523,0;-2.6057,9.2782,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5193,-4.8842,0;-4.3378,9.2782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-3.4717,9.7782,0;.0014,7.773,0;-2.8154,-2.1188,0;-1.5142,-1.3738,0;-2.8187,-3.6234,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4383,9.5294,0;-1.7396,7.2756,0;-.2162,-3.6271,0;-.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;-1.0193,-4.885,0;-2.0193,-4.8835,0;-1.52,-5.3842,0;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5187359_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187359_p0.sdf