CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110785 (11671)

Formula C₂₉H₂₆N₄O₃S

MW 510.61

InChIKey QGSNICRDRDDUBN-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 4.74

logP 7.8074

PSA 108.57

MR 150.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.04323

PM7_Total_Energy_ev -5719.78573

PM7_Electronic_Energy_ev -55352.70402

PM7_Dipole_Debye 8.62302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 470.44

PM7_COSMO_Volue_cubic_ang 604.61

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 3.7967203755001537

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)c2ccc(cc2)C)cccc1C

InChI 1/C29H26N4O3S/c1-18-7-14-24(15-8-18)37(35,36)33-22-11-9-21(10-12-22)31-29-25-16-13-23(30-20(3)34)17-27(25)32-28-19(2)5-4-6-26(28)29/h4-17,33H,1-3H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C29H26N4O3S/c1-18-7-14-24(15-8-18)37(35,36)33-22-11-9-21(10-12-22)31-29-25-16-13-23(30-20(3)34)17-27(25)32-28-19(2)5-4-6-26(28)29/h4-17,33H,1-3H3,(H,30,34)(H,31,32)

AuxInfo 1/1/N:27,28,29,1,4,2,5,6,8,9,10,11,7,12,13,3,14,17,18,26,21,22,23,25,16,15,19,20,24,32,31,30,33,34,35,36,37/E:(7,8)(9,10)(11,12)(14,15)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;;;d8;s9;d5;s6;;s2;s3;s5d6;d4;s14s16;d15s18;s8d9;s10d11;s7d14;s15d16;s12d13;;s17;s18;s26;d19s20;s21s24;s23s26;s22;d26;;;s25s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;10.84,4.0288,0;9.9765,2.5239,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;10.8397,3.0287,0;.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;9.096,4.0293,0;6.0803,-2.5062,0;11.7071,2.531,0;.8676,-2.5033,0;6.9458,-3.0071,0;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;11.2727,4.2793,0;9.9786,2.0239,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.4583,2.0974,0;11.9559,2.9647,0;12.1408,2.2822,0;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;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;

Duplicates CHEMBL110785

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.sdf

Formula	C₂₉H₂₆N₄O₃S
MW	510.61
InChIKey	QGSNICRDRDDUBN-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	4.74
logP	7.8074
PSA	108.57
MR	150.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.04323
PM7_Total_Energy_ev	-5719.78573
PM7_Electronic_Energy_ev	-55352.70402
PM7_Dipole_Debye	8.62302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	470.44
PM7_COSMO_Volue_cubic_ang	604.61
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	3.7967203755001537
OPENEYE_Name	~{N}-[5-methyl-9-[4-(p-tolylsulfonylamino)anilino]acridin-3-yl]acetamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)c2ccc(cc2)C)cccc1C
InChI	1/C29H26N4O3S/c1-18-7-14-24(15-8-18)37(35,36)33-22-11-9-21(10-12-22)31-29-25-16-13-23(30-20(3)34)17-27(25)32-28-19(2)5-4-6-26(28)29/h4-17,33H,1-3H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C29H26N4O3S/c1-18-7-14-24(15-8-18)37(35,36)33-22-11-9-21(10-12-22)31-29-25-16-13-23(30-20(3)34)17-27(25)32-28-19(2)5-4-6-26(28)29/h4-17,33H,1-3H3,(H,30,34)(H,31,32)
AuxInfo	1/1/N:27,28,29,1,4,2,5,6,8,9,10,11,7,12,13,3,14,17,18,26,21,22,23,25,16,15,19,20,24,32,31,30,33,34,35,36,37/E:(7,8)(9,10)(11,12)(14,15)(35,36)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;;;d8;s9;d5;s6;;s2;s3;s5d6;d4;s14s16;d15s18;s8d9;s10d11;s7d14;s15d16;s12d13;;s17;s18;s26;d19s20;s21s24;s23s26;s22;d26;;;s25s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;s33;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;10.84,4.0288,0;9.9765,2.5239,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;10.8397,3.0287,0;.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;9.096,4.0293,0;6.0803,-2.5062,0;11.7071,2.531,0;.8676,-2.5033,0;6.9458,-3.0071,0;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;11.2727,4.2793,0;9.9786,2.0239,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.4583,2.0974,0;11.9559,2.9647,0;12.1408,2.2822,0;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;2.1628,2.5055,0;6.5146,-1.2566,0;7.36,5.5246,0;
Duplicates	CHEMBL110785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110785.sdf