CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105924 (6181)

Formula C₂₆H₂₈N₄O₃S

MW 476.59

InChIKey ARJMVZJVCUBKTH-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 5

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 4.39

logP 7.3217

PSA 108.57

MR 140.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.17718

PM7_Total_Energy_ev -5378.60042

PM7_Electronic_Energy_ev -47711.53489

PM7_Dipole_Debye 6.38136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 493.59

PM7_COSMO_Volue_cubic_ang 561.53

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 6.543

PM7_Global_Hardness_ev 3.2715

PM7_Global_Softness_ev 0.3056701818737582

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.817875

PM7_Electrophilicity_ev 3.8814855952926792

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

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

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

InChI 1/C26H28N4O3S/c1-3-4-7-16-34(32,33)30-20-12-10-19(11-13-20)28-26-22-8-5-6-9-24(22)29-25-17-21(27-18(2)31)14-15-23(25)26/h5-6,8-15,17,30H,3-4,7,16H2,1-2H3,(H,27,31)(H,28,29)/f/h27-28H

InChI_3D 1S/C26H28N4O3S/c1-3-4-7-16-34(32,33)30-20-12-10-19(11-13-20)28-26-22-8-5-6-9-24(22)29-25-17-21(27-18(2)31)14-15-23(25)26/h5-6,8-15,17,30H,3-4,7,16H2,1-2H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:22,21,23,24,1,2,25,3,5,7,8,9,10,6,4,26,11,20,16,17,18,12,13,14,15,19,29,28,27,30,31,32,33,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s23;s24;s25;s14d15;s16s19;s18s20;s17;d20;;;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;-7.3691,1.2353,0;-6.5044,1.7376,0;-5.6397,2.2399,0;-4.775,2.7422,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-2.5433,2.8821,0;-3.548,4.6115,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-7.6202,1.6676,0;-7.1179,.8029,0;-7.8014,.9841,0;-6.2532,1.3052,0;-6.7556,2.1699,0;-5.3886,1.8075,0;-5.8909,2.6722,0;-4.5239,2.3099,0;-5.0262,3.1745,0;-3.6592,2.8122,0;-4.1615,3.6769,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL105924;CHEMBL3229101_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.sdf

Formula	C₂₆H₂₈N₄O₃S
MW	476.59
InChIKey	ARJMVZJVCUBKTH-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	5
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	4.39
logP	7.3217
PSA	108.57
MR	140.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.17718
PM7_Total_Energy_ev	-5378.60042
PM7_Electronic_Energy_ev	-47711.53489
PM7_Dipole_Debye	6.38136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	493.59
PM7_COSMO_Volue_cubic_ang	561.53
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	6.543
PM7_Global_Hardness_ev	3.2715
PM7_Global_Softness_ev	0.3056701818737582
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.817875
PM7_Electrophilicity_ev	3.8814855952926792
OPENEYE_Name	~{N}-[9-[4-(pentylsulfonylamino)anilino]acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)CCCCC
Canonical_SMILES	CCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)NC(=O)C
InChI	1/C26H28N4O3S/c1-3-4-7-16-34(32,33)30-20-12-10-19(11-13-20)28-26-22-8-5-6-9-24(22)29-25-17-21(27-18(2)31)14-15-23(25)26/h5-6,8-15,17,30H,3-4,7,16H2,1-2H3,(H,27,31)(H,28,29)/f/h27-28H
InChI_3D	1S/C26H28N4O3S/c1-3-4-7-16-34(32,33)30-20-12-10-19(11-13-20)28-26-22-8-5-6-9-24(22)29-25-17-21(27-18(2)31)14-15-23(25)26/h5-6,8-15,17,30H,3-4,7,16H2,1-2H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:22,21,23,24,1,2,25,3,5,7,8,9,10,6,4,26,11,20,16,17,18,12,13,14,15,19,29,28,27,30,31,32,33,34/E:(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s23;s24;s25;s14d15;s16s19;s18s20;s17;d20;;;s26s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;-7.3691,1.2353,0;-6.5044,1.7376,0;-5.6397,2.2399,0;-4.775,2.7422,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-2.5433,2.8821,0;-3.548,4.6115,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-7.6202,1.6676,0;-7.1179,.8029,0;-7.8014,.9841,0;-6.2532,1.3052,0;-6.7556,2.1699,0;-5.3886,1.8075,0;-5.8909,2.6722,0;-4.5239,2.3099,0;-5.0262,3.1745,0;-3.6592,2.8122,0;-4.1615,3.6769,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL105924;CHEMBL3229101_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105924.sdf