CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197692 (2540593)

Formula C₂₃H₂₃N₅O₅S₂

MW 513.59

InChIKey SOLSJQMDEXQCNH-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.12

logP 5.5926

PSA 181.13

MR 132.343

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20195

PM7_Total_Energy_ev -5894.86956

PM7_Electronic_Energy_ev -50372.31867

PM7_Dipole_Debye 9.44653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 485.58

PM7_COSMO_Volue_cubic_ang 562.09

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.818958904109589

OPENEYE_Name ~{N}-(2-hydroxyethyl)-2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide

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

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

InChI 1/C23H23N5O5S2/c1-15-6-7-16(14-21(15)35(32,33)25-12-13-29)22-19-4-2-3-5-20(19)23(28-27-22)26-17-8-10-18(11-9-17)34(24,30)31/h2-11,14,25,29H,12-13H2,1H3,(H,26,28)(H2,24,30,31)/f/h26H,24H2

InChI_3D 1S/C23H23N5O5S2/c1-15-6-7-16(14-21(15)35(32,33)25-12-13-29)22-19-4-2-3-5-20(19)23(28-27-22)26-17-8-10-18(11-9-17)34(24,30)31/h2-11,14,25,29H,12-13H2,1H3,(H,26,28)(H2,24,30,31)

AuxInfo 1/1/N:21,1,2,3,4,6,5,7,8,9,10,22,23,11,15,14,16,17,12,13,18,19,20,26,28,27,24,25,33,29,30,31,32,34,35/E:(8,9)(10,11)(30,31)(32,33)/F:m/E:m/CRV:34.6,35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;s15;;s22;d19;d20s24;;s16s20;s22;;;;;s23;s17s26d29d30;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s33;/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;2.5789,6.0118,0;6.0628,4.2787,0;6.9308,3.7823,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.1947,4.7752,0;5.5765,-5.3762,0;6.5767,-3.6442,0;3.8272,5.1355,0;4.8343,3.4076,0;7.7989,3.2859,0;6.0766,-4.5102,0;4.3307,4.2716,0;-.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;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;5.8145,3.8447,0;6.311,4.7128,0;7.179,4.2163,0;6.6826,3.3483,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;5.1926,5.2752,0;8.2309,3.5377,0;

Duplicates CHEMBL5197692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.sdf

Formula	C₂₃H₂₃N₅O₅S₂
MW	513.59
InChIKey	SOLSJQMDEXQCNH-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.12
logP	5.5926
PSA	181.13
MR	132.343
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20195
PM7_Total_Energy_ev	-5894.86956
PM7_Electronic_Energy_ev	-50372.31867
PM7_Dipole_Debye	9.44653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	485.58
PM7_COSMO_Volue_cubic_ang	562.09
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.818958904109589
OPENEYE_Name	~{N}-(2-hydroxyethyl)-2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)S(=O)(=O)NCCO)C
Canonical_SMILES	OCCNS(=O)(=O)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H23N5O5S2/c1-15-6-7-16(14-21(15)35(32,33)25-12-13-29)22-19-4-2-3-5-20(19)23(28-27-22)26-17-8-10-18(11-9-17)34(24,30)31/h2-11,14,25,29H,12-13H2,1H3,(H,26,28)(H2,24,30,31)/f/h26H,24H2
InChI_3D	1S/C23H23N5O5S2/c1-15-6-7-16(14-21(15)35(32,33)25-12-13-29)22-19-4-2-3-5-20(19)23(28-27-22)26-17-8-10-18(11-9-17)34(24,30)31/h2-11,14,25,29H,12-13H2,1H3,(H,26,28)(H2,24,30,31)
AuxInfo	1/1/N:21,1,2,3,4,6,5,7,8,9,10,22,23,11,15,14,16,17,12,13,18,19,20,26,28,27,24,25,33,29,30,31,32,34,35/E:(8,9)(10,11)(30,31)(32,33)/F:m/E:m/CRV:34.6,35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;s15;;s22;d19;d20s24;;s16s20;s22;;;;;s23;s17s26d29d30;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;s33;/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;2.5789,6.0118,0;6.0628,4.2787,0;6.9308,3.7823,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;2.6037,-2.5046,0;5.1947,4.7752,0;5.5765,-5.3762,0;6.5767,-3.6442,0;3.8272,5.1355,0;4.8343,3.4076,0;7.7989,3.2859,0;6.0766,-4.5102,0;4.3307,4.2716,0;-.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;2.0789,6.0083,0;3.0789,6.0153,0;2.5754,6.5118,0;5.8145,3.8447,0;6.311,4.7128,0;7.179,4.2163,0;6.6826,3.3483,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;5.1926,5.2752,0;8.2309,3.5377,0;
Duplicates	CHEMBL5197692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197692.sdf