CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188097 (2530037)

Formula C₂₂H₁₉N₅O₃S

MW 433.48

InChIKey SXIIRFNUAXVKKP-QMOSVGRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 5.6495

PSA 149.44

MR 118.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.769

PM7_Total_Energy_ev -4951.18211

PM7_Electronic_Energy_ev -39681.11699

PM7_Dipole_Debye 8.74349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 428.37

PM7_COSMO_Volue_cubic_ang 480.42

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.682244675767918

OPENEYE_Name 2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzamide

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

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

InChI 1/C22H19N5O3S/c1-13-6-7-14(12-19(13)21(23)28)20-17-4-2-3-5-18(17)22(27-26-20)25-15-8-10-16(11-9-15)31(24,29)30/h2-12H,1H3,(H2,23,28)(H,25,27)(H2,24,29,30)/f/h25H,23-24H2

InChI_3D 1S/C22H19N5O3S/c1-13-6-7-14(12-19(13)21(23)28)20-17-4-2-3-5-18(17)22(27-26-20)25-15-8-10-16(11-9-15)31(24,29)30/h2-12H,1H3,(H2,23,28)(H,25,27)(H2,24,29,30)

AuxInfo 1/1/N:22,1,2,3,4,6,5,7,8,9,10,11,16,14,17,18,12,13,15,19,21,20,25,26,27,23,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s11;s6d15;s7d8;s9d10;s12s14;s13;s15;s16;d19;d20s23;s21;;s17s20;d21;;;s18s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s25;s25;s26;s26;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7565,0;3.46,3.7617,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.7277,2.7519,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;1.725,3.7571,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;.8562,4.2522,0;2.5885,5.2671,0;3.4735,.0022,0;3.4748,-1.0035,0;-.007,3.7473,0;6.9425,-5.0103,0;2.6037,-2.5046,0;.8506,5.2522,0;5.5765,-5.3762,0;6.5767,-3.6442,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.896,2.507,0;3.8931,4.0116,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;1.2957,2.5001,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;-.0042,3.2473,0;-.4414,3.9949,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;

Duplicates CHEMBL5188097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.sdf

Formula	C₂₂H₁₉N₅O₃S
MW	433.48
InChIKey	SXIIRFNUAXVKKP-QMOSVGRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	5.6495
PSA	149.44
MR	118.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.769
PM7_Total_Energy_ev	-4951.18211
PM7_Electronic_Energy_ev	-39681.11699
PM7_Dipole_Debye	8.74349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	428.37
PM7_COSMO_Volue_cubic_ang	480.42
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.682244675767918
OPENEYE_Name	2-methyl-5-[4-(4-sulfamoylanilino)phthalazin-1-yl]benzamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(c(c4)C(=O)N)C
Canonical_SMILES	NC(=O)c1cc(ccc1C)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C22H19N5O3S/c1-13-6-7-14(12-19(13)21(23)28)20-17-4-2-3-5-18(17)22(27-26-20)25-15-8-10-16(11-9-15)31(24,29)30/h2-12H,1H3,(H2,23,28)(H,25,27)(H2,24,29,30)/f/h25H,23-24H2
InChI_3D	1S/C22H19N5O3S/c1-13-6-7-14(12-19(13)21(23)28)20-17-4-2-3-5-18(17)22(27-26-20)25-15-8-10-16(11-9-15)31(24,29)30/h2-12H,1H3,(H2,23,28)(H,25,27)(H2,24,29,30)
AuxInfo	1/1/N:22,1,2,3,4,6,5,7,8,9,10,11,16,14,17,18,12,13,15,19,21,20,25,26,27,23,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s11;s6d15;s7d8;s9d10;s12s14;s13;s15;s16;d19;d20s23;s21;;s17s20;d21;;;s18s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s25;s25;s26;s26;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4627,2.7565,0;3.46,3.7617,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.7277,2.7519,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;1.725,3.7571,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;.8562,4.2522,0;2.5885,5.2671,0;3.4735,.0022,0;3.4748,-1.0035,0;-.007,3.7473,0;6.9425,-5.0103,0;2.6037,-2.5046,0;.8506,5.2522,0;5.5765,-5.3762,0;6.5767,-3.6442,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.896,2.507,0;3.8931,4.0116,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;1.2957,2.5001,0;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;-.0042,3.2473,0;-.4414,3.9949,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5188097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188097.sdf