CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185578_p0 (2527370)

Formula C₂₆H₂₈ClN₃O₅S

MW 530.04

InChIKey LBGOIBYNVKCMIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 5.1456

PSA 96.56

MR 146.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.62031

PM7_Total_Energy_ev -6048.94934

PM7_Electronic_Energy_ev -56979.36452

PM7_Dipole_Debye 4.31732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 474.37

PM7_COSMO_Volue_cubic_ang 624.27

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.840559557522124

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

SMILES c1cc(c(cc1C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC)Cl)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC

InChI 1/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3

InChI_3D 1S/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3

AuxInfo 1/0/N:24,25,2,3,1,4,5,7,8,9,10,6,22,23,20,21,11,26,13,12,14,15,17,18,16,19,36,29,28,27,30,31,32,33,34,35/E:(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(32,33)/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;;;s20;s21;;;s13;s19s20s21;s22s23s26;s14;d19;;;s15s24;s16s25;s17s29d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-1.5149,-1.8738,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.3831,-2.3701,0;-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;.8674,5.523,0;-2.6057,9.2782,0;-2.3846,-3.3753,0;-.8646,8.273,0;-1.5178,-3.8842,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3378,9.2782,0;-4.1166,-3.3677,0;.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;-3.2528,-3.8715,0;.0014,7.773,0;-1.5193,-4.8842,0;-1.5142,-1.3738,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.8154,-2.1188,0;-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;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;-3.8647,-2.9357,0;-4.3685,-3.7996,0;-4.5485,-3.1158,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5185578_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.sdf

Formula	C₂₆H₂₈ClN₃O₅S
MW	530.04
InChIKey	LBGOIBYNVKCMIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	5.1456
PSA	96.56
MR	146.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.62031
PM7_Total_Energy_ev	-6048.94934
PM7_Electronic_Energy_ev	-56979.36452
PM7_Dipole_Debye	4.31732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	474.37
PM7_COSMO_Volue_cubic_ang	624.27
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.840559557522124
OPENEYE_Name	~{N}-[4-[[4-(3-chloro-4-methoxy-benzoyl)piperazin-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC)Cl)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC
InChI	1/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3
InChI_3D	1S/C26H28ClN3O5S/c1-34-22-8-10-23(11-9-22)36(32,33)28-21-6-3-19(4-7-21)18-29-13-15-30(16-14-29)26(31)20-5-12-25(35-2)24(27)17-20/h3-12,17,28H,13-16,18H2,1-2H3
AuxInfo	1/0/N:24,25,2,3,1,4,5,7,8,9,10,6,22,23,20,21,11,26,13,12,14,15,17,18,16,19,36,29,28,27,30,31,32,33,34,35/E:(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(32,33)/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;;;s20;s21;;;s13;s19s20s21;s22s23s26;s14;d19;;;s15s24;s16s25;s17s29d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:-1.5149,-1.8738,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.3831,-2.3701,0;-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;.8674,5.523,0;-2.6057,9.2782,0;-2.3846,-3.3753,0;-.8646,8.273,0;-1.5178,-3.8842,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3378,9.2782,0;-4.1166,-3.3677,0;.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;-3.2528,-3.8715,0;.0014,7.773,0;-1.5193,-4.8842,0;-1.5142,-1.3738,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.8154,-2.1188,0;-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;-4.0878,8.8452,0;-4.5878,9.7112,0;-4.7708,9.0282,0;-3.8647,-2.9357,0;-4.3685,-3.7996,0;-4.5485,-3.1158,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5185578_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185578_p0.sdf