CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194351_p0 (2536963)

Formula C₂₄H₂₆ClN₅O₅S

MW 532.01

InChIKey AVBYVFWXKHZKSK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.22

logP 3.9356

PSA 122.34

MR 142.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.32595

PM7_Total_Energy_ev -6147.94401

PM7_Electronic_Energy_ev -57828.46208

PM7_Dipole_Debye 7.53082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 469.2

PM7_COSMO_Volue_cubic_ang 602.23

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.2219418077748627

OPENEYE_Name ~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-3-methoxy-pyrazin-2-yl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3cnc(c(n3)OC)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1nc(cnc1NS(=O)(=O)c1ccc(cc1)OC)CN1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C24H26ClN5O5S/c1-34-20-6-8-21(9-7-20)36(32,33)28-22-23(35-2)27-19(15-26-22)16-29-10-12-30(13-11-29)24(31)17-4-3-5-18(25)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,28)/f/h28H

InChI_3D 1S/C24H26ClN5O5S/c1-34-20-6-8-21(9-7-20)36(32,33)28-22-23(35-2)27-19(15-26-22)16-29-10-12-30(13-11-29)24(31)17-4-3-5-18(25)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,28)

AuxInfo 1/1/N:22,23,1,2,7,3,4,5,6,20,21,18,19,8,9,24,10,13,14,11,12,15,16,17,36,25,26,29,28,27,30,31,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;;s15;s10;;;s18;s19;;;s14;s9d15;s14d16;s17s18s19;s20s21s24;s15;d17;;;s11s22;s16s23;s12s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:-5.2253,6.7464,0;-5.218,5.7464,0;1.7278,-4.0129,0;3.4628,-4.0153,0;1.7292,-3.0077,0;3.4642,-3.0101,0;-4.3569,7.2528,0;-3.4829,5.754,0;;-4.3512,5.2476,0;2.5946,-4.5116,0;2.5974,-2.5012,0;-3.4813,6.7592,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-4.3462,3.4977,0;-2.6155,3.505,0;-3.4786,2.0002,0;-1.7436,3.005,0;-2.6067,1.5001,0;3.4585,-6.0128,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-3.4787,3.0002,0;-1.7349,2.0001,0;2.6001,-.5012,0;-5.2108,2.9952,0;1.5988,-1.4998,0;3.5987,-1.5026,0;2.5932,-5.5116,0;2.6023,1.5026,0;2.5987,-1.5012,0;-2.6175,7.2629,0;-5.6597,6.9939,0;-5.6499,5.4945,0;1.2948,-4.2629,0;3.8951,-4.2665,0;1.2958,-2.7584,0;3.8983,-2.762,0;-4.3606,7.7528,0;-3.0495,5.5046,0;-.4327,-.2506,0;-2.9387,3.8865,0;-2.2956,3.8893,0;-3.6487,1.53,0;-3.9711,2.0865,0;-1.5749,3.4757,0;-1.2507,2.9215,0;-2.2857,1.1168,0;-2.9277,1.1168,0;3.7091,-5.5801,0;3.2079,-6.4455,0;3.8912,-6.2634,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.1162,1.0689,0;-.6187,1.9363,0;3.0335,-.2518,0;

Duplicates CHEMBL5194351_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.sdf

Formula	C₂₄H₂₆ClN₅O₅S
MW	532.01
InChIKey	AVBYVFWXKHZKSK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.22
logP	3.9356
PSA	122.34
MR	142.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.32595
PM7_Total_Energy_ev	-6147.94401
PM7_Electronic_Energy_ev	-57828.46208
PM7_Dipole_Debye	7.53082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	469.2
PM7_COSMO_Volue_cubic_ang	602.23
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.2219418077748627
OPENEYE_Name	~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-3-methoxy-pyrazin-2-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3cnc(c(n3)OC)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1nc(cnc1NS(=O)(=O)c1ccc(cc1)OC)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C24H26ClN5O5S/c1-34-20-6-8-21(9-7-20)36(32,33)28-22-23(35-2)27-19(15-26-22)16-29-10-12-30(13-11-29)24(31)17-4-3-5-18(25)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,28)/f/h28H
InChI_3D	1S/C24H26ClN5O5S/c1-34-20-6-8-21(9-7-20)36(32,33)28-22-23(35-2)27-19(15-26-22)16-29-10-12-30(13-11-29)24(31)17-4-3-5-18(25)14-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,28)
AuxInfo	1/1/N:22,23,1,2,7,3,4,5,6,20,21,18,19,8,9,24,10,13,14,11,12,15,16,17,36,25,26,29,28,27,30,31,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;;s15;s10;;;s18;s19;;;s14;s9d15;s14d16;s17s18s19;s20s21s24;s15;d17;;;s11s22;s16s23;s12s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:-5.2253,6.7464,0;-5.218,5.7464,0;1.7278,-4.0129,0;3.4628,-4.0153,0;1.7292,-3.0077,0;3.4642,-3.0101,0;-4.3569,7.2528,0;-3.4829,5.754,0;;-4.3512,5.2476,0;2.5946,-4.5116,0;2.5974,-2.5012,0;-3.4813,6.7592,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-4.3462,3.4977,0;-2.6155,3.505,0;-3.4786,2.0002,0;-1.7436,3.005,0;-2.6067,1.5001,0;3.4585,-6.0128,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-3.4787,3.0002,0;-1.7349,2.0001,0;2.6001,-.5012,0;-5.2108,2.9952,0;1.5988,-1.4998,0;3.5987,-1.5026,0;2.5932,-5.5116,0;2.6023,1.5026,0;2.5987,-1.5012,0;-2.6175,7.2629,0;-5.6597,6.9939,0;-5.6499,5.4945,0;1.2948,-4.2629,0;3.8951,-4.2665,0;1.2958,-2.7584,0;3.8983,-2.762,0;-4.3606,7.7528,0;-3.0495,5.5046,0;-.4327,-.2506,0;-2.9387,3.8865,0;-2.2956,3.8893,0;-3.6487,1.53,0;-3.9711,2.0865,0;-1.5749,3.4757,0;-1.2507,2.9215,0;-2.2857,1.1168,0;-2.9277,1.1168,0;3.7091,-5.5801,0;3.2079,-6.4455,0;3.8912,-6.2634,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.1162,1.0689,0;-.6187,1.9363,0;3.0335,-.2518,0;
Duplicates	CHEMBL5194351_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p0.sdf