CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186468 (2528319)

Formula C₂₀H₁₆N₄O₃S

MW 392.43

InChIKey HSOSEKWKIWPKBK-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 5.2475

PSA 126.58

MR 107.535

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.08332

PM7_Total_Energy_ev -4478.2219

PM7_Electronic_Energy_ev -33746.47262

PM7_Dipole_Debye 6.8153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 387.2

PM7_COSMO_Volue_cubic_ang 430.55

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -5.1675

PM7_Electronigativity_ev 5.1675

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.638514273061725

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

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

Canonical_SMILES Oc1ccc(cc1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)/f/h22H,21H2

InChI_3D 1S/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,14,19,20,23,24,21,22,27,25,26,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13s15;s14;d19;d20s21;;s16s20;;;s17;s18s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;3.4666,-4.0047,0;4.3343,-2.5023,0;1.725,3.7571,0;3.46,3.7617,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.4696,-3.0047,0;2.5912,4.2671,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;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;2.5885,5.2671,0;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;3.0332,-4.254,0;4.3336,-2.0023,0;1.2906,4.0046,0;3.8931,4.0116,0;4.3356,-5.0074,0;5.6371,-2.7538,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;2.1548,5.5159,0;

Duplicates CHEMBL5186468

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.sdf

Formula	C₂₀H₁₆N₄O₃S
MW	392.43
InChIKey	HSOSEKWKIWPKBK-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	5.2475
PSA	126.58
MR	107.535
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.08332
PM7_Total_Energy_ev	-4478.2219
PM7_Electronic_Energy_ev	-33746.47262
PM7_Dipole_Debye	6.8153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	387.2
PM7_COSMO_Volue_cubic_ang	430.55
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-5.1675
PM7_Electronigativity_ev	5.1675
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.638514273061725
OPENEYE_Name	4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)S(=O)(=O)N)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1nnc(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)/f/h22H,21H2
InChI_3D	1S/C20H16N4O3S/c21-28(26,27)16-11-7-14(8-12-16)22-20-18-4-2-1-3-17(18)19(23-24-20)13-5-9-15(25)10-6-13/h1-12,25H,(H,22,24)(H2,21,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,14,19,20,23,24,21,22,27,25,26,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13s15;s14;d19;d20s21;;s16s20;;;s17;s18s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s27;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7277,2.7519,0;3.4627,2.7565,0;3.4666,-4.0047,0;4.3343,-2.5023,0;1.725,3.7571,0;3.46,3.7617,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.7358,0,0;1.7371,-1.0057,0;2.5965,2.2567,0;3.4696,-3.0047,0;2.5912,4.2671,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;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;2.5885,5.2671,0;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;3.0332,-4.254,0;4.3336,-2.0023,0;1.2906,4.0046,0;3.8931,4.0116,0;4.3356,-5.0074,0;5.6371,-2.7538,0;6.9425,-5.5103,0;7.3756,-4.7604,0;2.1706,-2.7545,0;2.1548,5.5159,0;
Duplicates	CHEMBL5186468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186468.sdf