CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194351_p7 (2536964)

Formula C₂₄H₂₇ClN₅O₅S

MW 533.02

InChIKey AVBYVFWXKHZKSK-WAWZOOLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.23

logP 4.1498

PSA 123.54

MR 143.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.94088

PM7_Total_Energy_ev -6154.91666

PM7_Electronic_Energy_ev -59061.34781

PM7_Dipole_Debye 9.01518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.209

PM7_LUMO_Energy_ev -4.603

PM7_COSMO_Area_square_ang 463.8

PM7_COSMO_Volue_cubic_ang 606.28

PM7_Electron_Affinity_ev 4.603

PM7_Ionization_Energy_ev 12.209

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -8.406

PM7_Electronigativity_ev 8.406

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 9.290144096765712

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3cnc(c(n3)OC)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1nc(cnc1NS(=O)(=O)c1ccc(cc1)OC)C[NH+]1CCN(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)/p+1/fC24H27ClN5O5S/h28-29H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.9971,8.2519,0;-2.6358,7.4824,0;1.7278,-4.0129,0;3.4628,-4.0153,0;1.7292,-3.0077,0;3.4642,-3.0101,0;-1.0067,8.0797,0;-1.3039,6.3704,0;;-2.2942,6.5425,0;2.5946,-4.5116,0;2.5974,-2.5012,0;-.6551,7.1381,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-3.4178,5.2009,0;-2.0894,4.0915,0;-3.719,3.4966,0;-1.7448,3.1474,0;-3.3744,2.5525,0;3.4585,-6.0128,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-3.0749,4.2615,0;-2.3855,2.3732,0;2.6001,-.5012,0;-4.4028,5.3736,0;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;.3301,6.9668,0;-2.1699,8.7211,0;-3.1284,7.5681,0;1.2948,-4.2629,0;3.8951,-4.2665,0;1.2958,-2.7584,0;3.8983,-2.762,0;-.6874,8.4645,0;-1.1331,5.9004,0;-.4327,-.2506,0;-2.0908,4.5915,0;-1.5972,4.1793,0;-4.152,3.2466,0;-4.0401,3.8799,0;-1.3125,3.3986,0;-1.4215,2.7659,0;-3.3758,2.0525,0;-3.8669,2.4661,0;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;-2.557,1.9035,0;

Duplicates CHEMBL5194351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.sdf

Formula	C₂₄H₂₇ClN₅O₅S
MW	533.02
InChIKey	AVBYVFWXKHZKSK-WAWZOOLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.23
logP	4.1498
PSA	123.54
MR	143.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.94088
PM7_Total_Energy_ev	-6154.91666
PM7_Electronic_Energy_ev	-59061.34781
PM7_Dipole_Debye	9.01518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.209
PM7_LUMO_Energy_ev	-4.603
PM7_COSMO_Area_square_ang	463.8
PM7_COSMO_Volue_cubic_ang	606.28
PM7_Electron_Affinity_ev	4.603
PM7_Ionization_Energy_ev	12.209
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-8.406
PM7_Electronigativity_ev	8.406
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	9.290144096765712
OPENEYE_Name	~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]-3-methoxy-pyrazin-2-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3cnc(c(n3)OC)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1nc(cnc1NS(=O)(=O)c1ccc(cc1)OC)C[NH+]1CCN(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)/p+1/fC24H27ClN5O5S/h28-29H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.9971,8.2519,0;-2.6358,7.4824,0;1.7278,-4.0129,0;3.4628,-4.0153,0;1.7292,-3.0077,0;3.4642,-3.0101,0;-1.0067,8.0797,0;-1.3039,6.3704,0;;-2.2942,6.5425,0;2.5946,-4.5116,0;2.5974,-2.5012,0;-.6551,7.1381,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-3.4178,5.2009,0;-2.0894,4.0915,0;-3.719,3.4966,0;-1.7448,3.1474,0;-3.3744,2.5525,0;3.4585,-6.0128,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-3.0749,4.2615,0;-2.3855,2.3732,0;2.6001,-.5012,0;-4.4028,5.3736,0;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;.3301,6.9668,0;-2.1699,8.7211,0;-3.1284,7.5681,0;1.2948,-4.2629,0;3.8951,-4.2665,0;1.2958,-2.7584,0;3.8983,-2.762,0;-.6874,8.4645,0;-1.1331,5.9004,0;-.4327,-.2506,0;-2.0908,4.5915,0;-1.5972,4.1793,0;-4.152,3.2466,0;-4.0401,3.8799,0;-1.3125,3.3986,0;-1.4215,2.7659,0;-3.3758,2.0525,0;-3.8669,2.4661,0;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;-2.557,1.9035,0;
Duplicates	CHEMBL5194351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194351_p7.sdf