CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110758 (11644)

Formula C₂₃H₂₂N₄O₃S

MW 434.51

InChIKey GVSZCDATPDUERA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 6.0697

PSA 108.57

MR 126.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.3838

PM7_Total_Energy_ev -4928.93508

PM7_Electronic_Energy_ev -41689.37882

PM7_Dipole_Debye 6.23911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 432.12

PM7_COSMO_Volue_cubic_ang 492.88

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 6.511

PM7_Global_Hardness_ev 3.2555

PM7_Global_Softness_ev 0.3071724773460298

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.813875

PM7_Electrophilicity_ev 3.7716142297650133

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-5-methyl-acridin-3-yl]acetamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C

InChI 1/C23H22N4O3S/c1-14-5-4-6-20-22(14)26-21-13-18(24-15(2)28)11-12-19(21)23(20)25-16-7-9-17(10-8-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H22N4O3S/c1-14-5-4-6-20-22(14)26-21-13-18(24-15(2)28)11-12-19(21)23(20)25-16-7-9-17(10-8-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,1,4,2,6,7,8,9,5,3,10,13,20,16,17,18,12,11,14,15,19,26,25,24,27,28,29,30,31/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;d4;s10s12;d11s13;s6d7;s8d9;s5d10;s11d12;;s13;s20;;d14s15;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0803,-2.5062,0;.8676,-2.5033,0;6.9458,-3.0071,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;5.2137,-3.0053,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;7.1962,-2.5743,0;6.6953,-3.4399,0;7.3785,-3.2575,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;

Duplicates CHEMBL110758

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.sdf

Formula	C₂₃H₂₂N₄O₃S
MW	434.51
InChIKey	GVSZCDATPDUERA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	6.0697
PSA	108.57
MR	126.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.3838
PM7_Total_Energy_ev	-4928.93508
PM7_Electronic_Energy_ev	-41689.37882
PM7_Dipole_Debye	6.23911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	432.12
PM7_COSMO_Volue_cubic_ang	492.88
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	6.511
PM7_Global_Hardness_ev	3.2555
PM7_Global_Softness_ev	0.3071724773460298
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.813875
PM7_Electrophilicity_ev	3.7716142297650133
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-5-methyl-acridin-3-yl]acetamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C
InChI	1/C23H22N4O3S/c1-14-5-4-6-20-22(14)26-21-13-18(24-15(2)28)11-12-19(21)23(20)25-16-7-9-17(10-8-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O3S/c1-14-5-4-6-20-22(14)26-21-13-18(24-15(2)28)11-12-19(21)23(20)25-16-7-9-17(10-8-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,4,2,6,7,8,9,5,3,10,13,20,16,17,18,12,11,14,15,19,26,25,24,27,28,29,30,31/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;d4;s10s12;d11s13;s6d7;s8d9;s5d10;s11d12;;s13;s20;;d14s15;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0803,-2.5062,0;.8676,-2.5033,0;6.9458,-3.0071,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3613,5.0246,0;5.2137,-3.0053,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;7.1962,-2.5743,0;6.6953,-3.4399,0;7.3785,-3.2575,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;
Duplicates	CHEMBL110758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110758.sdf