CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107994_p0 (8557)

Formula C₁₂H₁₅N₃O₂S

MW 265.33

InChIKey WLKJJXGEKGUXFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

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 1.09

logP 1.2413

PSA 77.82

MR 76.606

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.74925

PM7_Total_Energy_ev -3001.67208

PM7_Electronic_Energy_ev -20089.49146

PM7_Dipole_Debye 3.58207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 275.68

PM7_COSMO_Volue_cubic_ang 298.02

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.6858991169831365

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

SMILES c12c3c(sc1nc(oc2=O)N(C)C)CN(CC3)C

Canonical_SMILES CN1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C

InChI 1/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3

InChI_3D 1S/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3

AuxInfo 1/0/N:11,12,10,7,9,8,2,3,1,4,5,6,13,15,14,16,17,18/E:(1,2)/rA:33cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s4d6;s8s9s10;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:1.9631,-.4291,0;2.9631,-.4326,0;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;5.9234,.1734,0;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;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;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-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;

Duplicates CHEMBL107994_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.sdf

Formula	C₁₂H₁₅N₃O₂S
MW	265.33
InChIKey	WLKJJXGEKGUXFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
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	1.09
logP	1.2413
PSA	77.82
MR	76.606
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.74925
PM7_Total_Energy_ev	-3001.67208
PM7_Electronic_Energy_ev	-20089.49146
PM7_Dipole_Debye	3.58207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	275.68
PM7_COSMO_Volue_cubic_ang	298.02
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.6858991169831365
OPENEYE_Name	(11~{S})-5-(dimethylamino)-11-methyl-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c12c3c(sc1nc(oc2=O)N(C)C)CN(CC3)C
Canonical_SMILES	CN1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C
InChI	1/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3
InChI_3D	1S/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3
AuxInfo	1/0/N:11,12,10,7,9,8,2,3,1,4,5,6,13,15,14,16,17,18/E:(1,2)/rA:33cCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s4d6;s8s9s10;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:1.9631,-.4291,0;2.9631,-.4326,0;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;5.9234,.1734,0;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;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;5.8237,.6634,0;6.023,-.3166,0;6.4133,.273,0;-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;
Duplicates	CHEMBL107994_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p0.sdf