CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104680 (4863)

Formula C₂₂H₁₉N₃O₄S

MW 421.47

InChIKey ZGCPVAZVXBWXBV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.5203

PSA 121.7

MR 117.18

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.87634

PM7_Total_Energy_ev -4873.07807

PM7_Electronic_Energy_ev -38274.72076

PM7_Dipole_Debye 3.42612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 433.95

PM7_COSMO_Volue_cubic_ang 478.23

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.204524860563189

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

SMILES c1cc(cc(c1)NOC)C(=O)Nc2cccc(c2)Cc3nc4c(c(cs4)C)c(=O)o3

Canonical_SMILES CONc1cccc(c1)C(=O)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C

InChI 1/C22H19N3O4S/c1-13-12-30-21-19(13)22(27)29-18(24-21)10-14-5-3-7-16(9-14)23-20(26)15-6-4-8-17(11-15)25-28-2/h3-9,11-12,25H,10H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H19N3O4S/c1-13-12-30-21-19(13)22(27)29-18(24-21)10-14-5-3-7-16(9-14)23-20(26)15-6-4-8-17(11-15)25-28-2/h3-9,11-12,25H,10H2,1-2H3,(H,23,26)

AuxInfo 1/1/N:20,21,2,1,4,3,6,5,8,22,7,9,13,12,11,15,14,18,10,19,16,17,24,23,25,27,26,29,28,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9s10;d5s7;d6s8;d10;s10;;s11;s13;;s12s18;s16d18;s15s19;s14;d17;d19;s17s18;s21s25;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:-6.9437,.9917,0;-2.5939,-2.5075,0;-6.0784,.4904,0;-1.7307,-2.0025,0;-7.8135,.4879,0;-3.4658,-2.0073,0;-6.9439,-1.0135,0;-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;-7.8181,-.5173,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-10.4154,-1.0209,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;-8.6834,-1.0185,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;-9.5501,-.5197,0;2.6938,-.3126,0;-6.9437,1.4917,0;-2.5917,-3.0074,0;-5.6457,.741,0;-1.297,-2.2512,0;-8.2462,.7385,0;-3.8974,-2.2598,0;-6.9418,-1.5135,0;-2.6026,-.0023,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-10.666,-.5882,0;-10.1648,-1.4536,0;-10.8481,-1.2715,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.3435,-.0047,0;-8.6827,-1.5185,0;

Duplicates CHEMBL104680

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.sdf

Formula	C₂₂H₁₉N₃O₄S
MW	421.47
InChIKey	ZGCPVAZVXBWXBV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.5203
PSA	121.7
MR	117.18
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.87634
PM7_Total_Energy_ev	-4873.07807
PM7_Electronic_Energy_ev	-38274.72076
PM7_Dipole_Debye	3.42612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	433.95
PM7_COSMO_Volue_cubic_ang	478.23
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.204524860563189
OPENEYE_Name	3-(methoxyamino)-~{N}-[3-[(5-methyl-4-oxo-thieno[2,3-d][1,3]oxazin-2-yl)methyl]phenyl]benzamide
SMILES	c1cc(cc(c1)NOC)C(=O)Nc2cccc(c2)Cc3nc4c(c(cs4)C)c(=O)o3
Canonical_SMILES	CONc1cccc(c1)C(=O)Nc1cccc(c1)Cc1oc(=O)c2c(n1)scc2C
InChI	1/C22H19N3O4S/c1-13-12-30-21-19(13)22(27)29-18(24-21)10-14-5-3-7-16(9-14)23-20(26)15-6-4-8-17(11-15)25-28-2/h3-9,11-12,25H,10H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H19N3O4S/c1-13-12-30-21-19(13)22(27)29-18(24-21)10-14-5-3-7-16(9-14)23-20(26)15-6-4-8-17(11-15)25-28-2/h3-9,11-12,25H,10H2,1-2H3,(H,23,26)
AuxInfo	1/1/N:20,21,2,1,4,3,6,5,8,22,7,9,13,12,11,15,14,18,10,19,16,17,24,23,25,27,26,29,28,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;d9s10;d5s7;d6s8;d10;s10;;s11;s13;;s12s18;s16d18;s15s19;s14;d17;d19;s17s18;s21s25;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:-6.9437,.9917,0;-2.5939,-2.5075,0;-6.0784,.4904,0;-1.7307,-2.0025,0;-7.8135,.4879,0;-3.4658,-2.0073,0;-6.9439,-1.0135,0;-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;-7.8181,-.5173,0;-3.4746,-1.0022,0;1.736,-.0013,0;.868,1.5137,0;;-5.2067,-1.0072,0;3.0028,2.2678,0;-10.4154,-1.0209,0;-.8653,-.5012,0;.868,-.4979,0;-4.3421,-.5047,0;-8.6834,-1.0185,0;.868,2.5137,0;-5.2038,-2.0072,0;0,1.0058,0;-9.5501,-.5197,0;2.6938,-.3126,0;-6.9437,1.4917,0;-2.5917,-3.0074,0;-5.6457,.741,0;-1.297,-2.2512,0;-8.2462,.7385,0;-3.8974,-2.2598,0;-6.9418,-1.5135,0;-2.6026,-.0023,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-10.666,-.5882,0;-10.1648,-1.4536,0;-10.8481,-1.2715,0;-1.1159,-.0686,0;-.6147,-.9339,0;-4.3435,-.0047,0;-8.6827,-1.5185,0;
Duplicates	CHEMBL104680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104680.sdf