CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196274_p7 (2539040)

Formula C₂₆H₂₉N₆O₄S₂

MW 553.67

InChIKey YLOUQDZQNSMSCP-INWYPVAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 5.9572

PSA 156.55

MR 155.271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.84662

PM7_Total_Energy_ev -6228.49335

PM7_Electronic_Energy_ev -57976.88699

PM7_Dipole_Debye 36.09691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.337

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 523.57

PM7_COSMO_Volue_cubic_ang 624.22

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 10.337

PM7_Energy_Gap_ev 6.191

PM7_Global_Hardness_ev 3.0955

PM7_Global_Softness_ev 0.32304958811177514

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.773875

PM7_Electrophilicity_ev 8.470250726861574

OPENEYE_Name 4-[[4-[4-methyl-3-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC26H29N6O4S2/h28,31H,27H2/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.9297,4.7825,0;6.0561,6.2813,0;6.0614,4.2763,0;5.1878,5.7751,0;2.5789,6.0118,0;8.6555,5.4873,0;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;3.8272,5.1355,0;4.8343,3.4076,0;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;7.1018,4.313,0;7.4221,4.8694,0;6.3745,6.6668,0;5.7324,6.6623,0;5.7409,3.8926,0;6.384,3.8943,0;5.0144,6.2441,0;4.6959,5.6854,0;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;8.5697,4.9947,0;8.7412,5.9799,0;9.1481,5.4016,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;7.0996,6.2583,0;

Duplicates CHEMBL5196274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.sdf

Formula	C₂₆H₂₉N₆O₄S₂
MW	553.67
InChIKey	YLOUQDZQNSMSCP-INWYPVAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	5.9572
PSA	156.55
MR	155.271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.84662
PM7_Total_Energy_ev	-6228.49335
PM7_Electronic_Energy_ev	-57976.88699
PM7_Dipole_Debye	36.09691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.337
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	523.57
PM7_COSMO_Volue_cubic_ang	624.22
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	10.337
PM7_Energy_Gap_ev	6.191
PM7_Global_Hardness_ev	3.0955
PM7_Global_Softness_ev	0.32304958811177514
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.773875
PM7_Electrophilicity_ev	8.470250726861574
OPENEYE_Name	4-[[4-[4-methyl-3-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC26H29N6O4S2/h28,31H,27H2/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.9297,4.7825,0;6.0561,6.2813,0;6.0614,4.2763,0;5.1878,5.7751,0;2.5789,6.0118,0;8.6555,5.4873,0;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;3.8272,5.1355,0;4.8343,3.4076,0;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;7.1018,4.313,0;7.4221,4.8694,0;6.3745,6.6668,0;5.7324,6.6623,0;5.7409,3.8926,0;6.384,3.8943,0;5.0144,6.2441,0;4.6959,5.6854,0;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;8.5697,4.9947,0;8.7412,5.9799,0;9.1481,5.4016,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;7.0996,6.2583,0;
Duplicates	CHEMBL5196274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196274_p7.sdf