CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107573_p0 (8082)

Formula C₁₈H₁₉N₃O₂S

MW 341.43

InChIKey BXEWHWSBDCZQEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.8117

PSA 77.82

MR 101.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.64497

PM7_Total_Energy_ev -3792.27164

PM7_Electronic_Energy_ev -28762.88884

PM7_Dipole_Debye 3.64794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 353.18

PM7_COSMO_Volue_cubic_ang 394.91

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.6796897742363877

OPENEYE_Name (11~{R})-11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2

Canonical_SMILES CN(c1oc(=O)c2c(n1)sc1c2CCN(C1)Cc1ccccc1)C

InChI 1/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

InChI_3D 1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,15,18,14,8,7,9,6,10,11,12,19,21,20,22,23,24/E:(1,2)(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s10d12;s14s15s18;s12s16s17;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6505,-.5251,0;-1.28,1.1669,0;5.9234,.1734,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;6.023,-.3166,0;5.8237,.6634,0;

Duplicates CHEMBL107573_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.sdf

Formula	C₁₈H₁₉N₃O₂S
MW	341.43
InChIKey	BXEWHWSBDCZQEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.8117
PSA	77.82
MR	101.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.64497
PM7_Total_Energy_ev	-3792.27164
PM7_Electronic_Energy_ev	-28762.88884
PM7_Dipole_Debye	3.64794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	353.18
PM7_COSMO_Volue_cubic_ang	394.91
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.6796897742363877
OPENEYE_Name	(11~{R})-11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2
Canonical_SMILES	CN(c1oc(=O)c2c(n1)sc1c2CCN(C1)Cc1ccccc1)C
InChI	1/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChI_3D	1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,15,18,14,8,7,9,6,10,11,12,19,21,20,22,23,24/E:(1,2)(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s10d12;s14s15s18;s12s16s17;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6505,-.5251,0;-1.28,1.1669,0;5.9234,.1734,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;6.023,-.3166,0;5.8237,.6634,0;
Duplicates	CHEMBL107573_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p0.sdf