CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107122 (7569)

Formula C₂₆H₂₉N₃O₃S

MW 463.59

InChIKey WVXIXBVAEFTGOJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 7.689

PSA 88.7

MR 137.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.52344

PM7_Total_Energy_ev -5205.03429

PM7_Electronic_Energy_ev -47136.85223

PM7_Dipole_Debye 2.03498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 481.96

PM7_COSMO_Volue_cubic_ang 557.3

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 3.70748569989149

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]hexane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC

Canonical_SMILES CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H29N3O3S/c1-3-4-5-10-17-33(30,31)29-19-15-16-24(25(18-19)32-2)28-26-20-11-6-8-13-22(20)27-23-14-9-7-12-21(23)26/h6-9,11-16,18,29H,3-5,10,17H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H29N3O3S/c1-3-4-5-10-17-33(30,31)29-19-15-16-24(25(18-19)32-2)28-26-20-11-6-8-13-22(20)27-23-14-9-7-12-21(23)26/h6-9,11-16,18,29H,3-5,10,17H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,4,25,5,6,7,8,9,10,26,11,16,12,13,14,15,17,19,18,27,28,29,30,31,32,33/E:(6,7)(8,9)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s22;s23;s24;s25;s14d15;s17s18;s16;;;s19s21;s26s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;13.4212,1.4971,0;3.2385,5.6411,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;13.1705,1.0645,0;13.672,1.9297,0;13.8538,1.2464,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL107122;CHEMBL3229105_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.sdf

Formula	C₂₆H₂₉N₃O₃S
MW	463.59
InChIKey	WVXIXBVAEFTGOJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	7.689
PSA	88.7
MR	137.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.52344
PM7_Total_Energy_ev	-5205.03429
PM7_Electronic_Energy_ev	-47136.85223
PM7_Dipole_Debye	2.03498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	481.96
PM7_COSMO_Volue_cubic_ang	557.3
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	3.70748569989149
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]hexane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC
Canonical_SMILES	CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H29N3O3S/c1-3-4-5-10-17-33(30,31)29-19-15-16-24(25(18-19)32-2)28-26-20-11-6-8-13-22(20)27-23-14-9-7-12-21(23)26/h6-9,11-16,18,29H,3-5,10,17H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H29N3O3S/c1-3-4-5-10-17-33(30,31)29-19-15-16-24(25(18-19)32-2)28-26-20-11-6-8-13-22(20)27-23-14-9-7-12-21(23)26/h6-9,11-16,18,29H,3-5,10,17H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,4,25,5,6,7,8,9,10,26,11,16,12,13,14,15,17,19,18,27,28,29,30,31,32,33/E:(6,7)(8,9)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s20;s22;s23;s24;s25;s14d15;s17s18;s16;;;s19s21;s26s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;13.4212,1.4971,0;3.2385,5.6411,0;12.556,1.9986,0;11.6909,2.5001,0;10.8257,3.0016,0;9.9606,3.5031,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3713,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;13.1705,1.0645,0;13.672,1.9297,0;13.8538,1.2464,0;2.7385,5.6413,0;3.7385,5.641,0;3.2386,6.1411,0;12.8068,2.4312,0;12.3053,1.566,0;11.9416,2.9327,0;11.4401,2.0675,0;11.0765,3.4342,0;10.575,2.569,0;10.2113,3.9357,0;9.7098,3.0705,0;9.3462,4.4372,0;8.8447,3.572,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL107122;CHEMBL3229105_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107122.sdf