CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190049 (2532217)

Formula C₂₁H₁₈N₄O₂S

MW 390.46

InChIKey NCXWOVZQHWJJJB-FHGMOFAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.8503

PSA 106.35

MR 110.478

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.97054

PM7_Total_Energy_ev -4332.94344

PM7_Electronic_Energy_ev -33551.3119

PM7_Dipole_Debye 8.14297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 396.76

PM7_COSMO_Volue_cubic_ang 440.56

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.5537037187839307

OPENEYE_Name 4-[[4-(p-tolyl)phthalazin-1-yl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C21H18N4O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-12-17(13-11-16)28(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)/f/h23H,22H2

InChI_3D 1S/C21H18N4O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-12-17(13-11-16)28(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)

AuxInfo 1/1/N:21,1,2,3,4,7,8,5,6,9,10,11,12,16,15,17,18,13,14,19,20,24,25,22,23,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13s15;s14;s16;d19;d20s22;;s17s20;;;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;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;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5885,5.2671,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;2.6037,-2.5046,0;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;1.2957,2.5001,0;3.896,2.507,0;1.2906,4.0046,0;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;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;

Duplicates CHEMBL5190049

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.sdf

Formula	C₂₁H₁₈N₄O₂S
MW	390.46
InChIKey	NCXWOVZQHWJJJB-FHGMOFAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.8503
PSA	106.35
MR	110.478
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.97054
PM7_Total_Energy_ev	-4332.94344
PM7_Electronic_Energy_ev	-33551.3119
PM7_Dipole_Debye	8.14297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	396.76
PM7_COSMO_Volue_cubic_ang	440.56
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.5537037187839307
OPENEYE_Name	4-[[4-(p-tolyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C21H18N4O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-12-17(13-11-16)28(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)/f/h23H,22H2
InChI_3D	1S/C21H18N4O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)21(25-24-20)23-16-10-12-17(13-11-16)28(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)
AuxInfo	1/1/N:21,1,2,3,4,7,8,5,6,9,10,11,12,16,15,17,18,13,14,19,20,24,25,22,23,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13s15;s14;s16;d19;d20s22;;s17s20;;;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;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;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;2.5912,4.2671,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5885,5.2671,0;3.4735,.0022,0;3.4748,-1.0035,0;6.9425,-5.0103,0;2.6037,-2.5046,0;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;1.2957,2.5001,0;3.896,2.507,0;1.2906,4.0046,0;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;2.0885,5.2657,0;3.0885,5.2684,0;2.5871,5.7671,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5190049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190049.sdf