CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107521_p0 (8034)

Formula C₁₅H₂₁N₃O₂S

MW 307.41

InChIKey NYFSCSHFDXTEPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

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 2.23

logP 2.2675

PSA 77.82

MR 91.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.43143

PM7_Total_Energy_ev -3451.5014

PM7_Electronic_Energy_ev -25477.22561

PM7_Dipole_Debye 3.46429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 329.76

PM7_COSMO_Volue_cubic_ang 365.92

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 2.6737156478405315

OPENEYE_Name (11~{R})-5-(dimethylamino)-11-isobutyl-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)CC(C)C

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

InChI 1/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3

InChI_3D 1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,7,9,14,8,15,2,3,1,4,5,6,16,18,17,19,20,21/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;;;s10s11s14;s4d6;s8s9s14;s6s12s13;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;7.1025,-.6073,0;7.8833,.5719,0;-1.6505,-.5251,0;-1.28,1.1669,0;5.9234,.1734,0;6.9033,.3726,0;.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;6.6126,-.7069,0;7.5925,-.5077,0;7.2021,-1.0973,0;7.9829,.0819,0;7.7836,1.0619,0;8.3732,.6715,0;-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;6.8037,.8626,0;

Duplicates CHEMBL107521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.sdf

Formula	C₁₅H₂₁N₃O₂S
MW	307.41
InChIKey	NYFSCSHFDXTEPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
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	2.23
logP	2.2675
PSA	77.82
MR	91.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.43143
PM7_Total_Energy_ev	-3451.5014
PM7_Electronic_Energy_ev	-25477.22561
PM7_Dipole_Debye	3.46429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	329.76
PM7_COSMO_Volue_cubic_ang	365.92
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	2.6737156478405315
OPENEYE_Name	(11~{R})-5-(dimethylamino)-11-isobutyl-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)CC(C)C
Canonical_SMILES	CC(CN1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C)C
InChI	1/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3
InChI_3D	1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,7,9,14,8,15,2,3,1,4,5,6,16,18,17,19,20,21/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;;;s10s11s14;s4d6;s8s9s14;s6s12s13;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;7.1025,-.6073,0;7.8833,.5719,0;-1.6505,-.5251,0;-1.28,1.1669,0;5.9234,.1734,0;6.9033,.3726,0;.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;6.6126,-.7069,0;7.5925,-.5077,0;7.2021,-1.0973,0;7.9829,.0819,0;7.7836,1.0619,0;8.3732,.6715,0;-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;6.8037,.8626,0;
Duplicates	CHEMBL107521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p0.sdf