CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195147_t1 (2537832)

Formula C₂₄H₂₁N₅O₅S₂

MW 523.58

InChIKey UTJTYLYTQRINOO-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 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 5.6139

PSA 179.75

MR 136.262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.65299

PM7_Total_Energy_ev -5989.58518

PM7_Electronic_Energy_ev -56230.15006

PM7_Dipole_Debye 3.01474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 446.1

PM7_COSMO_Volue_cubic_ang 579.75

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.811075575064652

OPENEYE_Name 4-[(~{E})-[(1~{R})-1-(6-methoxy-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-2-oxo-propyl]azo]benzenesulfonamide

SMILES c1ccc(cc1)n2c(=O)c3cc(ccc3nc2SC(C(=O)C)N=Nc4ccc(cc4)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)n(c(n2)S[C@H](C(=O)C)/N=N/c1ccc(cc1)S(=O)(=O)N)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/h3-14,22H,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/h3-14,22H,1-2H3,(H2,25,32,33)/b28-27+/t22-/m1/s1

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:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s12;s4d13;d5s6;s7d8;s9d12;s10d11;s13;;;s21;s21;;s14d20;s22;s15s19s20;;s16w26;d19;d21;;;s17s24;s20s22;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s24;s28;s28;/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;2.6046,5.5051,0;4.3396,5.5057,0;0,1.0056,0;2.6043,6.5103,0;4.3393,6.5109,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;3.4723,5.0079,0;;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3391,2.5085,0;4.3391,2.5082,0;5.8388,3.3747,0;-.8638,-1.5013,0;2.6012,1.5123,0;4.3387,3.5082,0;3.4748,.0023,0;3.471,9.0183,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.8393,1.6426,0;2.4713,8.018,0;4.4713,8.0186,0;-.8653,-.5013,0;4.3394,1.5082,0;3.4713,8.0183,0;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;2.172,5.2544,0;4.7723,5.2552,0;-.4337,1.2543,0;2.1705,6.7589,0;4.773,6.7597,0;.8677,-.9977,0;3.8391,2.508,0;6.2719,3.1248,0;5.4057,3.6245,0;6.0887,3.8078,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.0379,9.2682,0;3.9039,9.2684,0;

Duplicates CHEMBL5195147_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.sdf

Formula	C₂₄H₂₁N₅O₅S₂
MW	523.58
InChIKey	UTJTYLYTQRINOO-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	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	5.6139
PSA	179.75
MR	136.262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.65299
PM7_Total_Energy_ev	-5989.58518
PM7_Electronic_Energy_ev	-56230.15006
PM7_Dipole_Debye	3.01474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	446.1
PM7_COSMO_Volue_cubic_ang	579.75
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.811075575064652
OPENEYE_Name	4-[(~{E})-[(1~{R})-1-(6-methoxy-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-2-oxo-propyl]azo]benzenesulfonamide
SMILES	c1ccc(cc1)n2c(=O)c3cc(ccc3nc2SC(C(=O)C)N=Nc4ccc(cc4)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)n(c(n2)S[C@H](C(=O)C)/N=N/c1ccc(cc1)S(=O)(=O)N)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/h3-14,22H,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/h3-14,22H,1-2H3,(H2,25,32,33)/b28-27+/t22-/m1/s1
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:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s12;s4d13;d5s6;s7d8;s9d12;s10d11;s13;;;s21;s21;;s14d20;s22;s15s19s20;;s16w26;d19;d21;;;s17s24;s20s22;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s24;s28;s28;/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;2.6046,5.5051,0;4.3396,5.5057,0;0,1.0056,0;2.6043,6.5103,0;4.3393,6.5109,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;3.4723,5.0079,0;;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3391,2.5085,0;4.3391,2.5082,0;5.8388,3.3747,0;-.8638,-1.5013,0;2.6012,1.5123,0;4.3387,3.5082,0;3.4748,.0023,0;3.471,9.0183,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.8393,1.6426,0;2.4713,8.018,0;4.4713,8.0186,0;-.8653,-.5013,0;4.3394,1.5082,0;3.4713,8.0183,0;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;2.172,5.2544,0;4.7723,5.2552,0;-.4337,1.2543,0;2.1705,6.7589,0;4.773,6.7597,0;.8677,-.9977,0;3.8391,2.508,0;6.2719,3.1248,0;5.4057,3.6245,0;6.0887,3.8078,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.0379,9.2682,0;3.9039,9.2684,0;
Duplicates	CHEMBL5195147_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195147_t1.sdf