CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196274_p0 (2539039)

Formula C₂₆H₂₈N₆O₄S₂

MW 552.67

InChIKey YLOUQDZQNSMSCP-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 5.743

PSA 155.35

MR 154.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.09541

PM7_Total_Energy_ev -6221.51979

PM7_Electronic_Energy_ev -57525.57721

PM7_Dipole_Debye 12.22866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 516.91

PM7_COSMO_Volue_cubic_ang 622.03

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.746751025570901

OPENEYE_Name 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-phenyl]phthalazin-1-yl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)S(=O)(=O)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)S(=O)(=O)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)/f/h28H,27H2

InChI_3D 1S/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)

AuxInfo 1/1/N:25,26,1,2,3,4,6,5,7,8,9,10,21,22,23,24,11,15,14,16,17,12,13,18,19,20,31,32,27,28,29,30,35,36,33,34,38,37/E:(9,10)(11,12)(13,14)(15,16)(33,34)(35,36)/F:m/E:m/CRV:37.6,38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;;;s21;s22;s15;;d19;d20s27;s21s22s26;s23s24;;s16s20;;;;;s18s30d33d34;s17s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7299,2.7557,0;1.7228,3.7557,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.465,2.7629,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;2.5913,4.2618,0;3.4696,-3.0047,0;5.2106,-4.0101,0;3.4668,3.768,0;2.6012,.5067,0;2.6038,-1.5046,0;6.9383,4.7875,0;6.0647,6.2862,0;6.0699,4.2813,0;5.1963,5.7801,0;2.5789,6.0118,0;7.7954,6.291,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9314,5.7874,0;5.1947,4.7752,0;6.9425,-5.0103,0;2.6037,-2.5046,0;4.8343,3.4076,0;3.8272,5.1355,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.3307,4.2716,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2979,2.5039,0;1.2884,4.0032,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.8983,2.5134,0;7.4302,4.8772,0;7.1117,4.3185,0;5.7421,6.6682,0;6.3852,6.67,0;6.3936,3.9002,0;5.7516,3.8957,0;4.704,5.6932,0;5.0243,6.2496,0;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;7.5436,6.723,0;8.0471,5.859,0;8.2273,6.5428,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;

Duplicates CHEMBL5196274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.sdf

Formula	C₂₆H₂₈N₆O₄S₂
MW	552.67
InChIKey	YLOUQDZQNSMSCP-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	5.743
PSA	155.35
MR	154.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.09541
PM7_Total_Energy_ev	-6221.51979
PM7_Electronic_Energy_ev	-57525.57721
PM7_Dipole_Debye	12.22866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	516.91
PM7_COSMO_Volue_cubic_ang	622.03
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.746751025570901
OPENEYE_Name	4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-phenyl]phthalazin-1-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)S(=O)(=O)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)S(=O)(=O)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)/f/h28H,27H2
InChI_3D	1S/C26H28N6O4S2/c1-18-7-8-19(17-24(18)38(35,36)32-15-13-31(2)14-16-32)25-22-5-3-4-6-23(22)26(30-29-25)28-20-9-11-21(12-10-20)37(27,33)34/h3-12,17H,13-16H2,1-2H3,(H,28,30)(H2,27,33,34)
AuxInfo	1/1/N:25,26,1,2,3,4,6,5,7,8,9,10,21,22,23,24,11,15,14,16,17,12,13,18,19,20,31,32,27,28,29,30,35,36,33,34,38,37/E:(9,10)(11,12)(13,14)(15,16)(33,34)(35,36)/F:m/E:m/CRV:37.6,38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;;;s21;s22;s15;;d19;d20s27;s21s22s26;s23s24;;s16s20;;;;;s18s30d33d34;s17s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7299,2.7557,0;1.7228,3.7557,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;3.465,2.7629,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;2.5913,4.2618,0;3.4696,-3.0047,0;5.2106,-4.0101,0;3.4668,3.768,0;2.6012,.5067,0;2.6038,-1.5046,0;6.9383,4.7875,0;6.0647,6.2862,0;6.0699,4.2813,0;5.1963,5.7801,0;2.5789,6.0118,0;7.7954,6.291,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9314,5.7874,0;5.1947,4.7752,0;6.9425,-5.0103,0;2.6037,-2.5046,0;4.8343,3.4076,0;3.8272,5.1355,0;5.5765,-5.3762,0;6.5767,-3.6442,0;4.3307,4.2716,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;1.2979,2.5039,0;1.2884,4.0032,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;3.8983,2.5134,0;7.4302,4.8772,0;7.1117,4.3185,0;5.7421,6.6682,0;6.3852,6.67,0;6.3936,3.9002,0;5.7516,3.8957,0;4.704,5.6932,0;5.0243,6.2496,0;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;7.5436,6.723,0;8.0471,5.859,0;8.2273,6.5428,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5196274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p0.sdf