CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108493 (9091)

Formula C₂₅H₂₄N₂O₃S

MW 432.54

InChIKey DFUFSXGLDWWGNZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 6.5733

PSA 85.75

MR 124.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.99457

PM7_Total_Energy_ev -4828.72174

PM7_Electronic_Energy_ev -41044.08604

PM7_Dipole_Debye 2.03918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 448.17

PM7_COSMO_Volue_cubic_ang 513.84

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 6.427

PM7_Global_Hardness_ev 3.2135

PM7_Global_Softness_ev 0.3111871790882216

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.803375

PM7_Electrophilicity_ev 3.8859508713241016

OPENEYE_Name [4-(4-methoxyacridin-9-yl)sulfanylphenyl]methyl ~{N}-isopropylcarbamate

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)COC(=O)NC(C)C

Canonical_SMILES COc1cccc2c1nc1ccccc1c2Sc1ccc(cc1)COC(=O)NC(C)C

InChI 1/C25H24N2O3S/c1-16(2)26-25(28)30-15-17-11-13-18(14-12-17)31-24-19-7-4-5-9-21(19)27-23-20(24)8-6-10-22(23)29-3/h4-14,16H,15H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H24N2O3S/c1-16(2)26-25(28)30-15-17-11-13-18(14-12-17)31-24-19-7-4-5-9-21(19)27-23-20(24)8-6-10-22(23)29-3/h4-14,16H,15H2,1-3H3,(H,26,28)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,8,9,6,7,10,11,24,25,14,18,12,13,15,17,16,19,20,27,26,28,29,30,31/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;;;;s14;s21s22;s15d16;s20s25;d20;s17s23;s20s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.113,4.1409,0;4.9845,2.6406,0;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;8.4448,4.6525,0;10.6746,5.5245,0;9.6792,3.7898,0;5.2067,-3.0077,0;6.7128,4.6479,0;10.1769,4.6572,0;2.6038,-1.5046,0;9.3095,5.1548,0;8.4475,3.6525,0;4.3412,-2.5068,0;7.5775,5.1502,0;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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;5.6486,-1.2557,0;3.68,4.391,0;4.9873,2.1407,0;11.1082,5.2757,0;10.2409,5.7734,0;10.9234,5.9582,0;9.2455,4.0386,0;10.1129,3.541,0;9.4303,3.3561,0;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;10.6105,4.4083,0;9.3082,5.6548,0;

Duplicates CHEMBL108493

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.sdf

Formula	C₂₅H₂₄N₂O₃S
MW	432.54
InChIKey	DFUFSXGLDWWGNZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	6.5733
PSA	85.75
MR	124.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.99457
PM7_Total_Energy_ev	-4828.72174
PM7_Electronic_Energy_ev	-41044.08604
PM7_Dipole_Debye	2.03918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	448.17
PM7_COSMO_Volue_cubic_ang	513.84
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	6.427
PM7_Global_Hardness_ev	3.2135
PM7_Global_Softness_ev	0.3111871790882216
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.803375
PM7_Electrophilicity_ev	3.8859508713241016
OPENEYE_Name	[4-(4-methoxyacridin-9-yl)sulfanylphenyl]methyl ~{N}-isopropylcarbamate
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)COC(=O)NC(C)C
Canonical_SMILES	COc1cccc2c1nc1ccccc1c2Sc1ccc(cc1)COC(=O)NC(C)C
InChI	1/C25H24N2O3S/c1-16(2)26-25(28)30-15-17-11-13-18(14-12-17)31-24-19-7-4-5-9-21(19)27-23-20(24)8-6-10-22(23)29-3/h4-14,16H,15H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H24N2O3S/c1-16(2)26-25(28)30-15-17-11-13-18(14-12-17)31-24-19-7-4-5-9-21(19)27-23-20(24)8-6-10-22(23)29-3/h4-14,16H,15H2,1-3H3,(H,26,28)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,8,9,6,7,10,11,24,25,14,18,12,13,15,17,16,19,20,27,26,28,29,30,31/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;;;;s14;s21s22;s15d16;s20s25;d20;s17s23;s20s24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;4.9822,4.6458,0;5.8537,3.1456,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.113,4.1409,0;4.9845,2.6406,0;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;8.4448,4.6525,0;10.6746,5.5245,0;9.6792,3.7898,0;5.2067,-3.0077,0;6.7128,4.6479,0;10.1769,4.6572,0;2.6038,-1.5046,0;9.3095,5.1548,0;8.4475,3.6525,0;4.3412,-2.5068,0;7.5775,5.1502,0;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;4.9815,5.1458,0;6.2877,2.8974,0;.8677,-2.0033,0;5.6486,-1.2557,0;3.68,4.391,0;4.9873,2.1407,0;11.1082,5.2757,0;10.2409,5.7734,0;10.9234,5.9582,0;9.2455,4.0386,0;10.1129,3.541,0;9.4303,3.3561,0;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;10.6105,4.4083,0;9.3082,5.6548,0;
Duplicates	CHEMBL108493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108493.sdf