CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196386 (2539174)

Formula C₂₆H₂₃ClN₄O₄S

MW 523.01

InChIKey YJNVEFKBXPTQAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 5.6419

PSA 101.91

MR 140.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.59819

PM7_Total_Energy_ev -5871.11814

PM7_Electronic_Energy_ev -54678.09956

PM7_Dipole_Debye 7.04318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 454.54

PM7_COSMO_Volue_cubic_ang 599.63

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 2.9922830232023894

OPENEYE_Name ~{N}-[4-[[5-(3-chlorobenzoyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2Cc3cn(nc3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Cn1nc2c(c1)CN(C2)C(=O)c1cccc(c1)Cl

InChI 1/C26H23ClN4O4S/c1-35-23-9-11-24(12-10-23)36(33,34)29-22-7-5-18(6-8-22)14-31-16-20-15-30(17-25(20)28-31)26(32)19-3-2-4-21(27)13-19/h2-13,16,29H,14-15,17H2,1H3

InChI_3D 1S/C26H23ClN4O4S/c1-35-23-9-11-24(12-10-23)36(33,34)29-22-7-5-18(6-8-22)14-31-16-20-15-30(17-25(20)28-31)26(32)19-3-2-4-21(27)13-19/h2-13,16,29H,14-15,17H2,1H3

AuxInfo 1/0/N:25,1,2,11,3,4,5,6,7,8,9,10,12,26,23,13,24,16,14,15,20,17,18,19,21,22,36,27,30,29,28,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;;s2d12;d13;s3d4;s5d6;s7d8;s9d10;d11s12;s15;s14;s15;s21;;s16;d21;s13s26s27;s22s23s24;s17;d22;;;s18s25;s19s30d32d33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s25;s26;s26;s30;/rC:6.4508,-2.4185,0;5.9513,-1.5521,0;-2.4886,.8926,0;-2.5061,-.8423,0;-3.4938,.9027,0;-3.5113,-.8322,0;-7.4915,2.6841,0;-5.9803,3.5364,0;-6.9977,1.8086,0;-5.4865,2.6609,0;5.945,-3.2872,0;4.4456,-2.4143,0;.5961,.8031,0;4.9513,-1.5456,0;1.544,.4845,0;-1.9999,.0201,0;-4.0102,.0404,0;-6.9803,3.5436,0;-5.9927,1.7925,0;4.9399,-3.2895,0;1.5339,-.5155,0;4.084,-.0256,0;2.4969,.796,0;2.4888,-.8311,0;-6.9628,5.2756,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-5.0101,.0505,0;4.5883,.8379,0;-6.3724,.4302,0;-4.6304,1.4127,0;-7.4715,4.4146,0;-5.5014,.9215,0;4.4368,-4.1537,0;6.9508,-2.4195,0;6.2029,-1.12,0;-2.2337,1.3227,0;-2.2599,-1.2775,0;-3.7381,1.339,0;-3.7643,-1.2634,0;-7.9914,2.6899,0;-5.7265,3.9673,0;-7.2533,1.3788,0;-4.9865,2.6573,0;6.1948,-3.7204,0;3.9456,-2.411,0;.4464,1.2802,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;-6.5323,5.0212,0;-7.3933,5.5299,0;-6.7085,5.706,0;-.9949,.51,0;-1.005,-.4899,0;-5.2645,-.38,0;

Duplicates CHEMBL5196386

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.sdf

Formula	C₂₆H₂₃ClN₄O₄S
MW	523.01
InChIKey	YJNVEFKBXPTQAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	5.6419
PSA	101.91
MR	140.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.59819
PM7_Total_Energy_ev	-5871.11814
PM7_Electronic_Energy_ev	-54678.09956
PM7_Dipole_Debye	7.04318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	454.54
PM7_COSMO_Volue_cubic_ang	599.63
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	2.9922830232023894
OPENEYE_Name	~{N}-[4-[[5-(3-chlorobenzoyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2Cc3cn(nc3C2)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Cn1nc2c(c1)CN(C2)C(=O)c1cccc(c1)Cl
InChI	1/C26H23ClN4O4S/c1-35-23-9-11-24(12-10-23)36(33,34)29-22-7-5-18(6-8-22)14-31-16-20-15-30(17-25(20)28-31)26(32)19-3-2-4-21(27)13-19/h2-13,16,29H,14-15,17H2,1H3
InChI_3D	1S/C26H23ClN4O4S/c1-35-23-9-11-24(12-10-23)36(33,34)29-22-7-5-18(6-8-22)14-31-16-20-15-30(17-25(20)28-31)26(32)19-3-2-4-21(27)13-19/h2-13,16,29H,14-15,17H2,1H3
AuxInfo	1/0/N:25,1,2,11,3,4,5,6,7,8,9,10,12,26,23,13,24,16,14,15,20,17,18,19,21,22,36,27,30,29,28,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(33,34)/CRV:36.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;;s2d12;d13;s3d4;s5d6;s7d8;s9d10;d11s12;s15;s14;s15;s21;;s16;d21;s13s26s27;s22s23s24;s17;d22;;;s18s25;s19s30d32d33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s25;s26;s26;s30;/rC:6.4508,-2.4185,0;5.9513,-1.5521,0;-2.4886,.8926,0;-2.5061,-.8423,0;-3.4938,.9027,0;-3.5113,-.8322,0;-7.4915,2.6841,0;-5.9803,3.5364,0;-6.9977,1.8086,0;-5.4865,2.6609,0;5.945,-3.2872,0;4.4456,-2.4143,0;.5961,.8031,0;4.9513,-1.5456,0;1.544,.4845,0;-1.9999,.0201,0;-4.0102,.0404,0;-6.9803,3.5436,0;-5.9927,1.7925,0;4.9399,-3.2895,0;1.5339,-.5155,0;4.084,-.0256,0;2.4969,.796,0;2.4888,-.8311,0;-6.9628,5.2756,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-5.0101,.0505,0;4.5883,.8379,0;-6.3724,.4302,0;-4.6304,1.4127,0;-7.4715,4.4146,0;-5.5014,.9215,0;4.4368,-4.1537,0;6.9508,-2.4195,0;6.2029,-1.12,0;-2.2337,1.3227,0;-2.2599,-1.2775,0;-3.7381,1.339,0;-3.7643,-1.2634,0;-7.9914,2.6899,0;-5.7265,3.9673,0;-7.2533,1.3788,0;-4.9865,2.6573,0;6.1948,-3.7204,0;3.9456,-2.411,0;.4464,1.2802,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;-6.5323,5.0212,0;-7.3933,5.5299,0;-6.7085,5.706,0;-.9949,.51,0;-1.005,-.4899,0;-5.2645,-.38,0;
Duplicates	CHEMBL5196386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196386.sdf