CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107171 (7629)

Formula C₁₁H₁₂N₂O₂S₂

MW 268.35

InChIKey WFMXQQDMHFVWSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.1048

PSA 99.88

MR 72.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.0752

PM7_Total_Energy_ev -2829.34267

PM7_Electronic_Energy_ev -18114.91726

PM7_Dipole_Debye 5.20376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 264.51

PM7_COSMO_Volue_cubic_ang 286.82

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.8449785261907903

OPENEYE_Name 5-(dimethylamino)-4-oxa-8,11-dithia-6-azatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c12c3c(sc1nc(oc2=O)N(C)C)CSCC3

Canonical_SMILES CN(c1oc(=O)c2c(n1)sc1c2CCSC1)C

InChI 1/C11H12N2O2S2/c1-13(2)11-12-9-8(10(14)15-11)6-3-4-16-5-7(6)17-9/h3-5H2,1-2H3

InChI_3D 1S/C11H12N2O2S2/c1-13(2)11-12-9-8(10(14)15-11)6-3-4-16-5-7(6)17-9/h3-5H2,1-2H3

AuxInfo 1/0/N:10,11,7,9,8,2,3,1,4,5,6,12,13,14,15,17,16/E:(1,2)/rA:29nCCCCCCCCCCCNNOOSSHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;s4d6;s6s10s11;d5;s5s6;s3s4;s8s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/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;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;4.9434,-.0258,0;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;

Duplicates CHEMBL107171

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.sdf

Formula	C₁₁H₁₂N₂O₂S₂
MW	268.35
InChIKey	WFMXQQDMHFVWSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.1048
PSA	99.88
MR	72.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.0752
PM7_Total_Energy_ev	-2829.34267
PM7_Electronic_Energy_ev	-18114.91726
PM7_Dipole_Debye	5.20376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	264.51
PM7_COSMO_Volue_cubic_ang	286.82
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.8449785261907903
OPENEYE_Name	5-(dimethylamino)-4-oxa-8,11-dithia-6-azatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c12c3c(sc1nc(oc2=O)N(C)C)CSCC3
Canonical_SMILES	CN(c1oc(=O)c2c(n1)sc1c2CCSC1)C
InChI	1/C11H12N2O2S2/c1-13(2)11-12-9-8(10(14)15-11)6-3-4-16-5-7(6)17-9/h3-5H2,1-2H3
InChI_3D	1S/C11H12N2O2S2/c1-13(2)11-12-9-8(10(14)15-11)6-3-4-16-5-7(6)17-9/h3-5H2,1-2H3
AuxInfo	1/0/N:10,11,7,9,8,2,3,1,4,5,6,12,13,14,15,17,16/E:(1,2)/rA:29nCCCCCCCCCCCNNOOSSHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;s4d6;s6s10s11;d5;s5s6;s3s4;s8s9;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/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;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;4.9434,-.0258,0;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;
Duplicates	CHEMBL107171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107171.sdf