CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111735 (12812)

Formula C₂₁H₁₇NO₂S

MW 347.43

InChIKey LBVPSAFRSHNMHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 5.0401

PSA 67.65

MR 102.434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.21937

PM7_Total_Energy_ev -3760.58791

PM7_Electronic_Energy_ev -29139.38993

PM7_Dipole_Debye 4.22067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 350.54

PM7_COSMO_Volue_cubic_ang 404.84

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 6.437

PM7_Global_Hardness_ev 3.2185

PM7_Global_Softness_ev 0.31070374398011497

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.804625

PM7_Electrophilicity_ev 3.824216599347522

OPENEYE_Name [4-(4-methoxyacridin-9-yl)sulfanylphenyl]methanol

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)CO

Canonical_SMILES OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2OC

InChI 1/C21H17NO2S/c1-24-19-8-4-6-17-20(19)22-18-7-3-2-5-16(18)21(17)25-15-11-9-14(13-23)10-12-15/h2-12,23H,13H2,1H3

InChI_3D 1S/C21H17NO2S/c1-24-19-8-4-6-17-20(19)22-18-7-3-2-5-16(18)21(17)25-15-11-9-14(13-23)10-12-15/h2-12,23H,13H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,8,9,6,7,10,11,21,14,18,12,13,15,17,16,19,22,23,24,25/E:(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;s14;s15d16;s21;s17s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2158,-1.0053,0;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;4.3422,-1.5068,0;4.1097,3.1357,0;2.6012,.5067,0;5.2067,-3.0077,0;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;4.3412,-2.5068,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,-1.2557,0;4.9873,2.1407,0;3.68,4.391,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;

Duplicates CHEMBL111735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.sdf

Formula	C₂₁H₁₇NO₂S
MW	347.43
InChIKey	LBVPSAFRSHNMHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	5.0401
PSA	67.65
MR	102.434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.21937
PM7_Total_Energy_ev	-3760.58791
PM7_Electronic_Energy_ev	-29139.38993
PM7_Dipole_Debye	4.22067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	350.54
PM7_COSMO_Volue_cubic_ang	404.84
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	6.437
PM7_Global_Hardness_ev	3.2185
PM7_Global_Softness_ev	0.31070374398011497
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.804625
PM7_Electrophilicity_ev	3.824216599347522
OPENEYE_Name	[4-(4-methoxyacridin-9-yl)sulfanylphenyl]methanol
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)CO
Canonical_SMILES	OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2OC
InChI	1/C21H17NO2S/c1-24-19-8-4-6-17-20(19)22-18-7-3-2-5-16(18)21(17)25-15-11-9-14(13-23)10-12-15/h2-12,23H,13H2,1H3
InChI_3D	1S/C21H17NO2S/c1-24-19-8-4-6-17-20(19)22-18-7-3-2-5-16(18)21(17)25-15-11-9-14(13-23)10-12-15/h2-12,23H,13H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,8,9,6,7,10,11,21,14,18,12,13,15,17,16,19,22,23,24,25/E:(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;s14;s15d16;s21;s17s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2158,-1.0053,0;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;4.3422,-1.5068,0;4.1097,3.1357,0;2.6012,.5067,0;5.2067,-3.0077,0;6.7128,4.6479,0;2.6038,-1.5046,0;7.5775,5.1502,0;4.3412,-2.5068,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,-1.2557,0;4.9873,2.1407,0;3.68,4.391,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.4616,5.0802,0;6.9639,4.2156,0;7.5761,5.6502,0;
Duplicates	CHEMBL111735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111735.sdf