CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199666 (2542651)

Formula C₂₁H₁₈N₄O₃S

MW 406.46

InChIKey CDAWMQZSOPLPRB-FHGMOFAHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

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 2.28

logP 5.5559

PSA 126.58

MR 112.501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.85912

PM7_Total_Energy_ev -4628.16024

PM7_Electronic_Energy_ev -36580.42287

PM7_Dipole_Debye 5.58823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 400.3

PM7_COSMO_Volue_cubic_ang 451.26

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 3.445916690699351

OPENEYE_Name 5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-benzenesulfonamide

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

Canonical_SMILES Oc1ccc(cc1)Nc1nnc(c2c1cccc2)c1ccc(c(c1)S(=O)(=O)N)C

InChI 1/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28)/f/h23H,22H2

InChI_3D 1S/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28)

AuxInfo 1/1/N:21,1,2,3,4,6,5,7,8,9,10,11,15,14,16,17,12,13,18,19,20,24,25,22,23,28,26,27,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;s15;d19;d20s22;;s16s20;;;s17;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s24;s25;s28;/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;3.4735,.0022,0;3.4748,-1.0035,0;5.1947,4.7752,0;2.6037,-2.5046,0;3.8272,5.1355,0;4.8343,3.4076,0;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;5.1926,5.2752,0;5.6287,4.5269,0;2.1706,-2.7545,0;6.0765,-5.0102,0;

Duplicates CHEMBL5199666

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.sdf

Formula	C₂₁H₁₈N₄O₃S
MW	406.46
InChIKey	CDAWMQZSOPLPRB-FHGMOFAHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
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	2.28
logP	5.5559
PSA	126.58
MR	112.501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.85912
PM7_Total_Energy_ev	-4628.16024
PM7_Electronic_Energy_ev	-36580.42287
PM7_Dipole_Debye	5.58823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	400.3
PM7_COSMO_Volue_cubic_ang	451.26
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	3.445916690699351
OPENEYE_Name	5-[4-(4-hydroxyanilino)phthalazin-1-yl]-2-methyl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)O)c4ccc(c(c4)S(=O)(=O)N)C
Canonical_SMILES	Oc1ccc(cc1)Nc1nnc(c2c1cccc2)c1ccc(c(c1)S(=O)(=O)N)C
InChI	1/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28)/f/h23H,22H2
InChI_3D	1S/C21H18N4O3S/c1-13-6-7-14(12-19(13)29(22,27)28)20-17-4-2-3-5-18(17)21(25-24-20)23-15-8-10-16(26)11-9-15/h2-12,26H,1H3,(H,23,25)(H2,22,27,28)
AuxInfo	1/1/N:21,1,2,3,4,6,5,7,8,9,10,11,15,14,16,17,12,13,18,19,20,24,25,22,23,28,26,27,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;d4s12;s5d11;s6;s7d8;s9d10;s11d15;s12s14;s13;s15;d19;d20s22;;s16s20;;;s17;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s24;s25;s28;/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;3.4735,.0022,0;3.4748,-1.0035,0;5.1947,4.7752,0;2.6037,-2.5046,0;3.8272,5.1355,0;4.8343,3.4076,0;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;5.1926,5.2752,0;5.6287,4.5269,0;2.1706,-2.7545,0;6.0765,-5.0102,0;
Duplicates	CHEMBL5199666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199666.sdf