CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198768_p0 (2541698)

Formula C₂₃H₃₀ClN₅O₃S

MW 492.03

InChIKey SZZOLMYJVFQRIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.1075

PSA 84.58

MR 145.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.54143

PM7_Total_Energy_ev -5489.55998

PM7_Electronic_Energy_ev -47822.989

PM7_Dipole_Debye 7.25738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 483.45

PM7_COSMO_Volue_cubic_ang 580.57

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 2.7519235889243876

OPENEYE_Name ~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methyl-piperazine-1-sulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)N4CCN(CC4)C

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

InChI 1/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3

InChI_3D 1S/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3

AuxInfo 1/0/N:22,1,2,7,3,4,5,6,16,17,18,19,14,15,20,21,8,23,10,9,12,11,13,33,28,25,26,24,27,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;;;s14;s15;s16;s17;;s10;s13s14s15;s16s17s22;s18s19s23;s20s21;s11;d13;;;s27s28d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;-1.7409,9.7805,0;-2.6083,8.2781,0;0,1.0051,0;1.7348,1.0051,0;-.8705,9.2779,0;-1.7379,7.7756,0;-3.4716,9.7781,0;.8674,2.5126,0;.8674,-.4976,0;-2.6055,9.2781,0;.8674,1.5126,0;-.8646,8.273,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;.0014,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.063,10.1629,0;-1.4199,10.1638,0;-2.7797,7.8084,0;-3.1005,8.3658,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.7004,9.7481,0;-.3777,9.193,0;-1.4179,7.3913,0;-2.06,7.3932,0;-3.7216,9.3451,0;-3.2216,10.2111,0;-3.9046,10.0281,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5198768_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.sdf

Formula	C₂₃H₃₀ClN₅O₃S
MW	492.03
InChIKey	SZZOLMYJVFQRIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.1075
PSA	84.58
MR	145.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.54143
PM7_Total_Energy_ev	-5489.55998
PM7_Electronic_Energy_ev	-47822.989
PM7_Dipole_Debye	7.25738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	483.45
PM7_COSMO_Volue_cubic_ang	580.57
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	2.7519235889243876
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methyl-piperazine-1-sulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3
InChI_3D	1S/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3
AuxInfo	1/0/N:22,1,2,7,3,4,5,6,16,17,18,19,14,15,20,21,8,23,10,9,12,11,13,33,28,25,26,24,27,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;;;s14;s15;s16;s17;;s10;s13s14s15;s16s17s22;s18s19s23;s20s21;s11;d13;;;s27s28d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;.8674,3.5126,0;.8674,5.523,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;-1.7409,9.7805,0;-2.6083,8.2781,0;0,1.0051,0;1.7348,1.0051,0;-.8705,9.2779,0;-1.7379,7.7756,0;-3.4716,9.7781,0;.8674,2.5126,0;.8674,-.4976,0;-2.6055,9.2781,0;.8674,1.5126,0;-.8646,8.273,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;.0014,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.063,10.1629,0;-1.4199,10.1638,0;-2.7797,7.8084,0;-3.1005,8.3658,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.7004,9.7481,0;-.3777,9.193,0;-1.4179,7.3913,0;-2.06,7.3932,0;-3.7216,9.3451,0;-3.2216,10.2111,0;-3.9046,10.0281,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5198768_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p0.sdf