CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107126 (7575)

Formula C₂₁H₁₆N₂O₄S

MW 392.43

InChIKey RNBZROAPMYVHBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.2538

PSA 120.67

MR 107.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.93884

PM7_Total_Energy_ev -4523.31755

PM7_Electronic_Energy_ev -33919.40852

PM7_Dipole_Debye 1.91166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 396.49

PM7_COSMO_Volue_cubic_ang 440.61

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 3.4459323400765447

OPENEYE_Name 2-[[4-[4-(hydroxyamino)benzoyl]phenyl]methyl]-5-methyl-thieno[2,3-d][1,3]oxazin-4-one

SMILES c1cc(ccc1C(=O)c2ccc(cc2)NO)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES ONc1ccc(cc1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C

InChI 1/C21H16N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)10-13-2-4-14(5-3-13)19(24)15-6-8-16(23-26)9-7-15/h2-9,11,23,26H,10H2,1H3

InChI_3D 1S/C21H16N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)10-13-2-4-14(5-3-13)19(24)15-6-8-16(23-26)9-7-15/h2-9,11,23,26H,10H2,1H3

AuxInfo 1/0/N:20,5,6,1,2,3,4,7,8,21,9,14,13,11,12,15,18,10,19,16,17,22,23,25,24,27,26,28/E:(2,3)(4,5)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;d9s10;s7d8;d10;s10;;s11s12;s14;s13s18;s16d18;s15;d17;d19;s17s18;s23;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s27;/rC:-3.4746,-1.01,0;-2.605,-2.5114,0;-4.115,-4.3835,0;-5.85,-4.3859,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.1136,-5.3887,0;-5.8486,-5.3911,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-4.9804,-5.8976,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.979,-6.8976,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-4.1123,-7.3964,0;2.6938,-.3126,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-3.6827,-4.1322,0;-6.283,-4.1359,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-3.6795,-5.6368,0;-6.282,-5.6404,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.4116,-7.1482,0;-4.1116,-7.8964,0;

Duplicates CHEMBL107126

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.sdf

Formula	C₂₁H₁₆N₂O₄S
MW	392.43
InChIKey	RNBZROAPMYVHBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.2538
PSA	120.67
MR	107.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.93884
PM7_Total_Energy_ev	-4523.31755
PM7_Electronic_Energy_ev	-33919.40852
PM7_Dipole_Debye	1.91166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	396.49
PM7_COSMO_Volue_cubic_ang	440.61
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	3.4459323400765447
OPENEYE_Name	2-[[4-[4-(hydroxyamino)benzoyl]phenyl]methyl]-5-methyl-thieno[2,3-d][1,3]oxazin-4-one
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)NO)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	ONc1ccc(cc1)C(=O)c1ccc(cc1)Cc1nc2scc(c2c(=O)o1)C
InChI	1/C21H16N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)10-13-2-4-14(5-3-13)19(24)15-6-8-16(23-26)9-7-15/h2-9,11,23,26H,10H2,1H3
InChI_3D	1S/C21H16N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)10-13-2-4-14(5-3-13)19(24)15-6-8-16(23-26)9-7-15/h2-9,11,23,26H,10H2,1H3
AuxInfo	1/0/N:20,5,6,1,2,3,4,7,8,21,9,14,13,11,12,15,18,10,19,16,17,22,23,25,24,27,26,28/E:(2,3)(4,5)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;d9s10;s7d8;d10;s10;;s11s12;s14;s13s18;s16d18;s15;d17;d19;s17s18;s23;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s27;/rC:-3.4746,-1.01,0;-2.605,-2.5114,0;-4.115,-4.3835,0;-5.85,-4.3859,0;-2.6048,-.5062,0;-1.7352,-2.0076,0;-4.1136,-5.3887,0;-5.8486,-5.3911,0;3.2858,.5022,0;1.736,1.0058,0;-3.4703,-2.0101,0;-4.9832,-3.8872,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-4.9804,-5.8976,0;1.736,-.0013,0;.868,1.5137,0;;-4.9846,-2.8872,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.979,-6.8976,0;.868,2.5137,0;-5.8513,-2.3884,0;0,1.0058,0;-4.1123,-7.3964,0;2.6938,-.3126,0;-3.9083,-.7613,0;-2.605,-3.0114,0;-3.6827,-4.1322,0;-6.283,-4.1359,0;-2.607,-.0062,0;-1.3025,-2.2582,0;-3.6795,-5.6368,0;-6.282,-5.6404,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.1159,-.0686,0;-.6147,-.9339,0;-5.4116,-7.1482,0;-4.1116,-7.8964,0;
Duplicates	CHEMBL107126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107126.sdf