CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195147_t0 (2537831)

Formula C₂₄H₂₁N₅O₅S₂

MW 523.58

InChIKey BVARBFAMAYFCMT-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 5.0025

PSA 179.42

MR 138.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.11584

PM7_Total_Energy_ev -5990.13155

PM7_Electronic_Energy_ev -55029.87301

PM7_Dipole_Debye 4.26909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 462.49

PM7_COSMO_Volue_cubic_ang 577.92

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 3.3546840385392804

OPENEYE_Name (6-methoxy-4-oxo-3-phenyl-quinazolin-2-yl) (1~{E})-2-oxo-~{N}-(4-sulfamoylanilino)propanimidothioate

SMILES c1ccc(cc1)n2c(=O)c3cc(ccc3nc2SC(=NNc4ccc(cc4)S(=O)(=O)N)C(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)n(c(n2)S/C(=N/Nc1ccc(cc1)S(=O)(=O)N)/C(=O)C)c1ccccc1

InChI 1/C24H21N5O5S2/c1-15(30)22(28-27-16-8-11-19(12-9-16)36(25,32)33)35-24-26-21-13-10-18(34-2)14-20(21)23(31)29(24)17-6-4-3-5-7-17/h3-14,27H,1-2H3,(H2,25,32,33)/f/h25H2

InChI_3D 1S/C24H21N5O5S2/c1-15(30)22(28-27-16-8-11-19(12-9-16)36(25,32)33)35-24-26-21-13-10-18(34-2)14-20(21)23(31)29(24)17-6-4-3-5-7-17/h3-14,27H,1-2H3,(H2,25,32,33)/b28-22+

AuxInfo 1/1/N:23,24,1,2,3,5,6,7,8,9,10,11,4,12,21,16,15,17,18,13,14,22,19,20,28,25,29,26,27,31,30,32,33,34,35,36/E:(4,5)(6,7)(8,9)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s12;s4d13;d5s6;s7d8;s9d12;s10d11;s13;;;s21;s21;;s14d20;w22;s15s19s20;;s16s26;d19;d21;;;s17s24;s20s22;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s28;s28;s29;/rC:6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;1.7419,4.0048,0;2.609,5.5077,0;0,1.0056,0;.8713,4.5072,0;1.7383,6.01,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;2.6064,4.5076,0;;.865,5.5123,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3391,2.5082,0;5.2046,4.0084,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4729,3.0079,0;3.4748,.0023,0;-.8674,6.5117,0;3.4726,4.0079,0;2.6037,-1.4989,0;6.0711,2.5087,0;-.5009,5.1458,0;.4986,6.8782,0;-.8653,-.5013,0;4.3394,1.5082,0;-.0012,6.012,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;1.7428,3.5048,0;3.0423,5.7572,0;-.4337,1.2543,0;.4391,4.2557,0;1.7396,6.51,0;.8677,-.9977,0;5.7046,4.0086,0;4.7046,4.0083,0;5.2045,4.5084,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3003,6.2616,0;-.8675,7.0117,0;3.9055,4.258,0;

Duplicates CHEMBL5195147_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.sdf

Formula	C₂₄H₂₁N₅O₅S₂
MW	523.58
InChIKey	BVARBFAMAYFCMT-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	5.0025
PSA	179.42
MR	138.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.11584
PM7_Total_Energy_ev	-5990.13155
PM7_Electronic_Energy_ev	-55029.87301
PM7_Dipole_Debye	4.26909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	462.49
PM7_COSMO_Volue_cubic_ang	577.92
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	3.3546840385392804
OPENEYE_Name	(6-methoxy-4-oxo-3-phenyl-quinazolin-2-yl) (1~{E})-2-oxo-~{N}-(4-sulfamoylanilino)propanimidothioate
SMILES	c1ccc(cc1)n2c(=O)c3cc(ccc3nc2SC(=NNc4ccc(cc4)S(=O)(=O)N)C(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)n(c(n2)S/C(=N/Nc1ccc(cc1)S(=O)(=O)N)/C(=O)C)c1ccccc1
InChI	1/C24H21N5O5S2/c1-15(30)22(28-27-16-8-11-19(12-9-16)36(25,32)33)35-24-26-21-13-10-18(34-2)14-20(21)23(31)29(24)17-6-4-3-5-7-17/h3-14,27H,1-2H3,(H2,25,32,33)/f/h25H2
InChI_3D	1S/C24H21N5O5S2/c1-15(30)22(28-27-16-8-11-19(12-9-16)36(25,32)33)35-24-26-21-13-10-18(34-2)14-20(21)23(31)29(24)17-6-4-3-5-7-17/h3-14,27H,1-2H3,(H2,25,32,33)/b28-22+
AuxInfo	1/1/N:23,24,1,2,3,5,6,7,8,9,10,11,4,12,21,16,15,17,18,13,14,22,19,20,28,25,29,26,27,31,30,32,33,34,35,36/E:(4,5)(6,7)(8,9)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s12;s4d13;d5s6;s7d8;s9d12;s10d11;s13;;;s21;s21;;s14d20;w22;s15s19s20;;s16s26;d19;d21;;;s17s24;s20s22;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s28;s28;s29;/rC:6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;1.7419,4.0048,0;2.609,5.5077,0;0,1.0056,0;.8713,4.5072,0;1.7383,6.01,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;2.6064,4.5076,0;;.865,5.5123,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2049,3.0084,0;4.3391,2.5082,0;5.2046,4.0084,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4729,3.0079,0;3.4748,.0023,0;-.8674,6.5117,0;3.4726,4.0079,0;2.6037,-1.4989,0;6.0711,2.5087,0;-.5009,5.1458,0;.4986,6.8782,0;-.8653,-.5013,0;4.3394,1.5082,0;-.0012,6.012,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;1.7428,3.5048,0;3.0423,5.7572,0;-.4337,1.2543,0;.4391,4.2557,0;1.7396,6.51,0;.8677,-.9977,0;5.7046,4.0086,0;4.7046,4.0083,0;5.2045,4.5084,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3003,6.2616,0;-.8675,7.0117,0;3.9055,4.258,0;
Duplicates	CHEMBL5195147_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t0.sdf