CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112282_p7 (13451)

Formula C₁₅H₁₈N₅O₂S

MW 332.4

InChIKey YWUKVBDMUJGUHY-WYKVBSGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 3.2917

PSA 155.35

MR 90.0622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.90113

PM7_Total_Energy_ev -3777.09746

PM7_Electronic_Energy_ev -28255.10078

PM7_Dipole_Debye 21.66158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.52

PM7_LUMO_Energy_ev -4.649

PM7_COSMO_Area_square_ang 334.37

PM7_COSMO_Volue_cubic_ang 375.1

PM7_Electron_Affinity_ev 4.649

PM7_Ionization_Energy_ev 11.52

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -8.0845

PM7_Electronigativity_ev 8.0845

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 9.512318476204337

OPENEYE_Name [7-(acetamidomethyl)-4,5-dihydro-[1]benzoxepino[5,4-d]thiazol-2-yl]-(diaminomethylene)ammonium

SMILES c1cc-2c(c(c1)CNC(=O)C)OCCc3c2nc(s3)[NH+]=C(N)N

Canonical_SMILES CC(=O)NCc1cccc2c1OCCc1c2nc(s1)[NH]=C(N)N

InChI 1/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)/p+1/fC15H18N5O2S/h18,20H,16-17H2/q+1

InChI_3D 1S/C15H18N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4,20H,5-7,16-17H2,1H3,(H,18,21)

AuxInfo 1/1/N:14,1,3,2,12,13,15,10,5,4,8,7,6,11,9,18,19,20,16,17,21,22,23/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+NNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;;;s8;s12;s10;s5;s7d9;s9d11;s11;s11;s10s15;d10;s6s13;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s20;s17;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;-.6235,2.5139,0;-.401,3.4888,0;-2.0125,3.3438,0;4,1.732,0;-3.6676,2.8332,0;.5,3.9227,0;1.401,3.4888,0;5,1.732,0;2.5,.866,0;-1.6195,2.4242,0;-2.9874,3.5663,0;-4.6425,3.0558,0;-3.3728,1.8777,0;3.5,.866,0;3.5,2.5981,0;1.6235,2.5139,0;-1.2594,4.0017,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.1883,4.3136,0;.8117,4.3136,0;1.5122,3.9763,0;1.901,3.4888,0;5,2.232,0;5,1.232,0;5.5,1.732,0;2.5,1.366,0;2.5,.366,0;-4.7899,3.5335,0;-4.9826,2.6892,0;-3.7129,1.5111,0;-2.8854,1.7664,0;3.75,.433,0;-3.1348,4.0441,0;

Duplicates CHEMBL112282_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.sdf

Formula	C₁₅H₁₈N₅O₂S
MW	332.4
InChIKey	YWUKVBDMUJGUHY-WYKVBSGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	3.2917
PSA	155.35
MR	90.0622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.90113
PM7_Total_Energy_ev	-3777.09746
PM7_Electronic_Energy_ev	-28255.10078
PM7_Dipole_Debye	21.66158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.52
PM7_LUMO_Energy_ev	-4.649
PM7_COSMO_Area_square_ang	334.37
PM7_COSMO_Volue_cubic_ang	375.1
PM7_Electron_Affinity_ev	4.649
PM7_Ionization_Energy_ev	11.52
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-8.0845
PM7_Electronigativity_ev	8.0845
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	9.512318476204337
OPENEYE_Name	[7-(acetamidomethyl)-4,5-dihydro-[1]benzoxepino[5,4-d]thiazol-2-yl]-(diaminomethylene)ammonium
SMILES	c1cc-2c(c(c1)CNC(=O)C)OCCc3c2nc(s3)[NH+]=C(N)N
Canonical_SMILES	CC(=O)NCc1cccc2c1OCCc1c2nc(s1)[NH]=C(N)N
InChI	1/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)/p+1/fC15H18N5O2S/h18,20H,16-17H2/q+1
InChI_3D	1S/C15H18N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4,20H,5-7,16-17H2,1H3,(H,18,21)
AuxInfo	1/1/N:14,1,3,2,12,13,15,10,5,4,8,7,6,11,9,18,19,20,16,17,21,22,23/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNN+NNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;;;s8;s12;s10;s5;s7d9;s9d11;s11;s11;s10s15;d10;s6s13;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s20;s17;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;-.6235,2.5139,0;-.401,3.4888,0;-2.0125,3.3438,0;4,1.732,0;-3.6676,2.8332,0;.5,3.9227,0;1.401,3.4888,0;5,1.732,0;2.5,.866,0;-1.6195,2.4242,0;-2.9874,3.5663,0;-4.6425,3.0558,0;-3.3728,1.8777,0;3.5,.866,0;3.5,2.5981,0;1.6235,2.5139,0;-1.2594,4.0017,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.1883,4.3136,0;.8117,4.3136,0;1.5122,3.9763,0;1.901,3.4888,0;5,2.232,0;5,1.232,0;5.5,1.732,0;2.5,1.366,0;2.5,.366,0;-4.7899,3.5335,0;-4.9826,2.6892,0;-3.7129,1.5111,0;-2.8854,1.7664,0;3.75,.433,0;-3.1348,4.0441,0;
Duplicates	CHEMBL112282_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p7.sdf