CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107056 (7496)

Formula C₂₅H₂₆N₄O₃S

MW 462.57

InChIKey LFOIUTFFTRKVSX-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

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 3.9

logP 6.9316

PSA 108.57

MR 135.796

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.95015

PM7_Total_Energy_ev -5228.63147

PM7_Electronic_Energy_ev -45543.23203

PM7_Dipole_Debye 6.32318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 473.31

PM7_COSMO_Volue_cubic_ang 540.36

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 6.544

PM7_Global_Hardness_ev 3.272

PM7_Global_Softness_ev 0.3056234718826406

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.818

PM7_Electrophilicity_ev 3.880122402200489

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C

InChI 1/C25H26N4O3S/c1-3-4-15-33(31,32)29-19-11-9-18(10-12-19)27-25-21-7-5-6-8-23(21)28-24-16-20(26-17(2)30)13-14-22(24)25/h5-14,16,29H,3-4,15H2,1-2H3,(H,26,30)(H,27,28)/f/h26-27H

InChI_3D 1S/C25H26N4O3S/c1-3-4-15-33(31,32)29-19-11-9-18(10-12-19)27-25-21-7-5-6-8-23(21)28-24-16-20(26-17(2)30)13-14-22(24)25/h5-14,16,29H,3-4,15H2,1-2H3,(H,26,30)(H,27,28)

AuxInfo 1/1/N:22,21,23,24,1,2,3,5,7,8,9,10,6,4,25,11,20,16,17,18,12,13,14,15,19,28,27,26,29,30,31,32,33/E:(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s23;s24;s14d15;s16s19;s18s20;s17;d20;;;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;11.6981,2.5362,0;10.8307,3.0339,0;9.9634,3.5316,0;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;6.9489,-.0071,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;11.4492,2.1025,0;11.9469,2.9699,0;12.1318,2.2874,0;11.0796,3.4676,0;10.5819,2.6002,0;10.2122,3.9653,0;9.7145,3.0979,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;6.0808,-2.0062,0;7.36,5.5246,0;

Duplicates CHEMBL107056;CHEMBL3229100_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.sdf

Formula	C₂₅H₂₆N₄O₃S
MW	462.57
InChIKey	LFOIUTFFTRKVSX-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
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	3.9
logP	6.9316
PSA	108.57
MR	135.796
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.95015
PM7_Total_Energy_ev	-5228.63147
PM7_Electronic_Energy_ev	-45543.23203
PM7_Dipole_Debye	6.32318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	473.31
PM7_COSMO_Volue_cubic_ang	540.36
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	6.544
PM7_Global_Hardness_ev	3.272
PM7_Global_Softness_ev	0.3056234718826406
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.818
PM7_Electrophilicity_ev	3.880122402200489
OPENEYE_Name	~{N}-[9-[4-(butylsulfonylamino)anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C25H26N4O3S/c1-3-4-15-33(31,32)29-19-11-9-18(10-12-19)27-25-21-7-5-6-8-23(21)28-24-16-20(26-17(2)30)13-14-22(24)25/h5-14,16,29H,3-4,15H2,1-2H3,(H,26,30)(H,27,28)/f/h26-27H
InChI_3D	1S/C25H26N4O3S/c1-3-4-15-33(31,32)29-19-11-9-18(10-12-19)27-25-21-7-5-6-8-23(21)28-24-16-20(26-17(2)30)13-14-22(24)25/h5-14,16,29H,3-4,15H2,1-2H3,(H,26,30)(H,27,28)
AuxInfo	1/1/N:22,21,23,24,1,2,3,5,7,8,9,10,6,4,25,11,20,16,17,18,12,13,14,15,19,28,27,26,29,30,31,32,33/E:(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s23;s24;s14d15;s16s19;s18s20;s17;d20;;;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;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;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;11.6981,2.5362,0;10.8307,3.0339,0;9.9634,3.5316,0;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;6.9489,-.0071,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;11.4492,2.1025,0;11.9469,2.9699,0;12.1318,2.2874,0;11.0796,3.4676,0;10.5819,2.6002,0;10.2122,3.9653,0;9.7145,3.0979,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;6.0808,-2.0062,0;7.36,5.5246,0;
Duplicates	CHEMBL107056;CHEMBL3229100_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107056.sdf