CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108677 (9295)

Formula C₂₁H₁₇N₃O₄S

MW 407.44

InChIKey BKDITHGGNIFOAK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.3481

PSA 132.7

MR 112.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.67912

PM7_Total_Energy_ev -4723.42586

PM7_Electronic_Energy_ev -35854.48058

PM7_Dipole_Debye 4.26692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 413.09

PM7_COSMO_Volue_cubic_ang 455.8

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.2561690136189343

OPENEYE_Name 4-(hydroxyamino)-~{N}-[3-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]phenyl]benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)NO)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES ONc1ccc(cc1)C(=O)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C21H17N3O4S/c1-12-11-29-20-18(12)21(26)28-17(23-20)10-13-3-2-4-16(9-13)22-19(25)14-5-7-15(24-27)8-6-14/h2-9,11,24,27H,10H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H17N3O4S/c1-12-11-29-20-18(12)21(26)28-17(23-20)10-13-3-2-4-16(9-13)22-19(25)14-5-7-15(24-27)8-6-14/h2-9,11,24,27H,10H2,1H3,(H,22,25)

AuxInfo 1/1/N:20,1,4,5,2,3,6,7,8,21,9,13,12,11,14,15,18,10,19,16,17,23,22,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s4d8;d9s10;s6d7;d5s8;d10;s10;;s11;s13;s12s18;s16d18;s15s19;s14;d17;d19;s17s18;s24;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s24;s28;/rC:-2.5939,-2.5075,0;-6.9373,-1.0146,0;-6.0741,.4904,0;-1.7307,-2.0025,0;-3.4658,-2.0073,0;-7.8092,-.5145,0;-6.946,.9905,0;-2.6026,-.5023,0;3.2858,.5022,0;1.736,1.0058,0;-6.0741,-.5096,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-7.818,.4906,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;-8.6855,.9881,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;-9.5501,.4856,0;2.6938,-.3126,0;-2.5917,-3.0074,0;-6.9351,-1.5146,0;-5.6414,.741,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-8.2408,-.767,0;-6.946,1.4905,0;-2.6026,-.0023,0;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;-4.3435,-.0047,0;-8.6869,1.4881,0;-9.9838,.7344,0;

Duplicates CHEMBL108677

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.sdf

Formula	C₂₁H₁₇N₃O₄S
MW	407.44
InChIKey	BKDITHGGNIFOAK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.3481
PSA	132.7
MR	112.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.67912
PM7_Total_Energy_ev	-4723.42586
PM7_Electronic_Energy_ev	-35854.48058
PM7_Dipole_Debye	4.26692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	413.09
PM7_COSMO_Volue_cubic_ang	455.8
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.2561690136189343
OPENEYE_Name	4-(hydroxyamino)-~{N}-[3-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)NO)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	ONc1ccc(cc1)C(=O)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C21H17N3O4S/c1-12-11-29-20-18(12)21(26)28-17(23-20)10-13-3-2-4-16(9-13)22-19(25)14-5-7-15(24-27)8-6-14/h2-9,11,24,27H,10H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H17N3O4S/c1-12-11-29-20-18(12)21(26)28-17(23-20)10-13-3-2-4-16(9-13)22-19(25)14-5-7-15(24-27)8-6-14/h2-9,11,24,27H,10H2,1H3,(H,22,25)
AuxInfo	1/1/N:20,1,4,5,2,3,6,7,8,21,9,13,12,11,14,15,18,10,19,16,17,23,22,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s4d8;d9s10;s6d7;d5s8;d10;s10;;s11;s13;s12s18;s16d18;s15s19;s14;d17;d19;s17s18;s24;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s23;s24;s28;/rC:-2.5939,-2.5075,0;-6.9373,-1.0146,0;-6.0741,.4904,0;-1.7307,-2.0025,0;-3.4658,-2.0073,0;-7.8092,-.5145,0;-6.946,.9905,0;-2.6026,-.5023,0;3.2858,.5022,0;1.736,1.0058,0;-6.0741,-.5096,0;-1.7306,-1.0024,0;2.6938,1.3168,0;-7.818,.4906,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;-8.6855,.9881,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;-9.5501,.4856,0;2.6938,-.3126,0;-2.5917,-3.0074,0;-6.9351,-1.5146,0;-5.6414,.741,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-8.2408,-.767,0;-6.946,1.4905,0;-2.6026,-.0023,0;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;-4.3435,-.0047,0;-8.6869,1.4881,0;-9.9838,.7344,0;
Duplicates	CHEMBL108677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108677.sdf