CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101131 (1205)

Formula C₂₈H₂₃N₅O₅S

MW 541.58

InChIKey LKPTUGLHHHZEJM-YJMVRMFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 6.6604

PSA 178.79

MR 146.161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.31532

PM7_Total_Energy_ev -6331.54223

PM7_Electronic_Energy_ev -56834.46709

PM7_Dipole_Debye 5.59818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 517.38

PM7_COSMO_Volue_cubic_ang 606.83

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.0262649428114625

OPENEYE_Name 3-amino-~{N}-[(1~{R})-2-oxo-1-phenyl-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-1,2-benzoxazole-5-carboxamide

SMILES c1ccc(cc1)C(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4ccc5c(c4)c(no5)N

Canonical_SMILES O=C([C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)c(N)no2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C28H23N5O5S/c29-26-22-16-19(12-15-23(22)38-33-26)27(34)32-25(18-6-2-1-3-7-18)28(35)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,36)37/h1-16,25H,(H2,29,33)(H,31,35)(H,32,34)(H2,30,36,37)/f/h31-32H,29-30H2

InChI_3D 1S/C28H23N5O5S/c29-26-22-16-19(12-15-23(22)38-33-26)27(34)32-25(18-6-2-1-3-7-18)28(35)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,36)37/h1-16,25H,(H2,29,33)(H,31,35)(H,32,34)(H2,30,36,37)/t25-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,10,11,6,15,7,8,9,12,13,14,16,18,21,20,22,19,17,23,24,28,25,26,27,30,31,32,33,29,34,35,36,37,38,39/E:(2,3)(6,7)(10,11)(13,14)(36,37)/F:m/E:m/CRV:39.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;d7;s8;d9;s5;;s16;s7d8;d6s18;s9d16;d10s11;s12d13;s14d17;d15s19;s17;s20;;s21s27;d25;s25;;s22s27;s26s28;d26;d27;;;s23s29;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s30;s30;s31;s31;s32;s33;/rC:.1555,-5.2564,0;-7.1229,3.8417,0;.6568,-4.3911,0;-.8445,-5.2607,0;-6.6292,4.7114,0;-6.6216,2.9764,0;-3.7393,1.4708,0;-5.2406,.6012,0;0,1.0058,0;.153,-3.5213,0;-1.3483,-4.3909,0;-3.2355,.6009,0;-4.7368,-.2687,0;.868,1.5137,0;-5.624,4.7158,0;.868,-.4979,0;1.736,-.0013,0;-4.7393,1.4665,0;-5.6164,2.9808,0;;-.8521,-3.5167,0;-3.7317,-.2732,0;1.736,1.0058,0;-5.1125,3.8505,0;2.6938,-.3126,0;-.8653,-.5012,0;-2.2305,-1.1371,0;-1.7292,-2.0024,0;3.2858,.5022,0;3.0028,-1.2637,0;-3.1125,3.8592,0;-3.2305,-1.1385,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.7317,-.2704,0;-4.1169,4.8548,0;-4.1082,2.8548,0;2.6938,1.3168,0;-4.1125,3.8548,0;.4061,-5.6891,0;-7.6229,3.8396,0;1.1568,-4.3911,0;-1.0933,-5.6944,0;-6.8817,5.1429,0;-6.8704,2.5427,0;-3.4905,1.9045,0;-5.7406,.6012,0;-.4337,1.2545,0;.4037,-3.0886,0;-1.8483,-4.393,0;-2.7355,.6031,0;-4.9875,-.7013,0;.868,2.0137,0;-5.3772,5.1506,0;.8677,-.9979,0;-2.1619,-2.253,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-2.8644,4.2933,0;-2.8607,3.4273,0;-3.4799,-1.5719,0;-.4306,-1.7506,0;

Duplicates CHEMBL101131

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.sdf

Formula	C₂₈H₂₃N₅O₅S
MW	541.58
InChIKey	LKPTUGLHHHZEJM-YJMVRMFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	6.6604
PSA	178.79
MR	146.161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.31532
PM7_Total_Energy_ev	-6331.54223
PM7_Electronic_Energy_ev	-56834.46709
PM7_Dipole_Debye	5.59818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	517.38
PM7_COSMO_Volue_cubic_ang	606.83
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.0262649428114625
OPENEYE_Name	3-amino-~{N}-[(1~{R})-2-oxo-1-phenyl-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-1,2-benzoxazole-5-carboxamide
SMILES	c1ccc(cc1)C(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4ccc5c(c4)c(no5)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)c(N)no2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C28H23N5O5S/c29-26-22-16-19(12-15-23(22)38-33-26)27(34)32-25(18-6-2-1-3-7-18)28(35)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,36)37/h1-16,25H,(H2,29,33)(H,31,35)(H,32,34)(H2,30,36,37)/f/h31-32H,29-30H2
InChI_3D	1S/C28H23N5O5S/c29-26-22-16-19(12-15-23(22)38-33-26)27(34)32-25(18-6-2-1-3-7-18)28(35)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,36)37/h1-16,25H,(H2,29,33)(H,31,35)(H,32,34)(H2,30,36,37)/t25-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,10,11,6,15,7,8,9,12,13,14,16,18,21,20,22,19,17,23,24,28,25,26,27,30,31,32,33,29,34,35,36,37,38,39/E:(2,3)(6,7)(10,11)(13,14)(36,37)/F:m/E:m/CRV:39.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;d7;s8;d9;s5;;s16;s7d8;d6s18;s9d16;d10s11;s12d13;s14d17;d15s19;s17;s20;;s21s27;d25;s25;;s22s27;s26s28;d26;d27;;;s23s29;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s30;s30;s31;s31;s32;s33;/rC:.1555,-5.2564,0;-7.1229,3.8417,0;.6568,-4.3911,0;-.8445,-5.2607,0;-6.6292,4.7114,0;-6.6216,2.9764,0;-3.7393,1.4708,0;-5.2406,.6012,0;0,1.0058,0;.153,-3.5213,0;-1.3483,-4.3909,0;-3.2355,.6009,0;-4.7368,-.2687,0;.868,1.5137,0;-5.624,4.7158,0;.868,-.4979,0;1.736,-.0013,0;-4.7393,1.4665,0;-5.6164,2.9808,0;;-.8521,-3.5167,0;-3.7317,-.2732,0;1.736,1.0058,0;-5.1125,3.8505,0;2.6938,-.3126,0;-.8653,-.5012,0;-2.2305,-1.1371,0;-1.7292,-2.0024,0;3.2858,.5022,0;3.0028,-1.2637,0;-3.1125,3.8592,0;-3.2305,-1.1385,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.7317,-.2704,0;-4.1169,4.8548,0;-4.1082,2.8548,0;2.6938,1.3168,0;-4.1125,3.8548,0;.4061,-5.6891,0;-7.6229,3.8396,0;1.1568,-4.3911,0;-1.0933,-5.6944,0;-6.8817,5.1429,0;-6.8704,2.5427,0;-3.4905,1.9045,0;-5.7406,.6012,0;-.4337,1.2545,0;.4037,-3.0886,0;-1.8483,-4.393,0;-2.7355,.6031,0;-4.9875,-.7013,0;.868,2.0137,0;-5.3772,5.1506,0;.8677,-.9979,0;-2.1619,-2.253,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-2.8644,4.2933,0;-2.8607,3.4273,0;-3.4799,-1.5719,0;-.4306,-1.7506,0;
Duplicates	CHEMBL101131
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101131.sdf