CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111502 (12535)

Formula C₂₀H₁₅NOS

MW 317.4

InChIKey WAKHBKOFPYWXCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.0315

PSA 58.42

MR 95.9418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.09097

PM7_Total_Energy_ev -3315.7402

PM7_Electronic_Energy_ev -24697.10725

PM7_Dipole_Debye 3.82397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.758

PM7_COSMO_Area_square_ang 326.57

PM7_COSMO_Volue_cubic_ang 371.41

PM7_Electron_Affinity_ev 1.758

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 3.8928296473401076

OPENEYE_Name (4-acridin-9-ylsulfanylphenyl)methanol

SMILES c1ccc2c(c1)c(c3ccccc3n2)Sc4ccc(cc4)CO

Canonical_SMILES OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2

InChI 1/C20H15NOS/c22-13-14-9-11-15(12-10-14)23-20-16-5-1-3-7-18(16)21-19-8-4-2-6-17(19)20/h1-12,22H,13H2

InChI_3D 1S/C20H15NOS/c22-13-14-9-11-15(12-10-14)23-20-16-5-1-3-7-18(16)21-19-8-4-2-6-17(19)20/h1-12,22H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:38nCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;

Duplicates CHEMBL111502

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.sdf

Formula	C₂₀H₁₅NOS
MW	317.4
InChIKey	WAKHBKOFPYWXCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.0315
PSA	58.42
MR	95.9418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.09097
PM7_Total_Energy_ev	-3315.7402
PM7_Electronic_Energy_ev	-24697.10725
PM7_Dipole_Debye	3.82397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.758
PM7_COSMO_Area_square_ang	326.57
PM7_COSMO_Volue_cubic_ang	371.41
PM7_Electron_Affinity_ev	1.758
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	3.8928296473401076
OPENEYE_Name	(4-acridin-9-ylsulfanylphenyl)methanol
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Sc4ccc(cc4)CO
Canonical_SMILES	OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2
InChI	1/C20H15NOS/c22-13-14-9-11-15(12-10-14)23-20-16-5-1-3-7-18(16)21-19-8-4-2-6-17(19)20/h1-12,22H,13H2
InChI_3D	1S/C20H15NOS/c22-13-14-9-11-15(12-10-14)23-20-16-5-1-3-7-18(16)21-19-8-4-2-6-17(19)20/h1-12,22H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/rA:38nCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;
Duplicates	CHEMBL111502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111502.sdf