CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108357 (8924)

Formula C₂₄H₂₆N₆O₂S

MW 462.57

InChIKey XWQDCUYRPQUYHV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 7.0704

PSA 107.43

MR 134.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.14221

PM7_Total_Energy_ev -5180.59826

PM7_Electronic_Energy_ev -45716.52548

PM7_Dipole_Debye 7.75062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 472.98

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 6.565

PM7_Global_Hardness_ev 3.2825

PM7_Global_Softness_ev 0.30464584920030463

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.820625

PM7_Electrophilicity_ev 3.7119622619954304

OPENEYE_Name ~{N}-[4-[[3-[(~{E})-diethylaminoazo]acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(CC)CC)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CCN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)CC

InChI 1/C24H26N6O2S/c1-4-30(5-2)29-27-19-14-15-21-23(16-19)26-22-9-7-6-8-20(22)24(21)25-17-10-12-18(13-11-17)28-33(3,31)32/h6-16,28H,4-5H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H26N6O2S/c1-4-30(5-2)29-27-19-14-15-21-23(16-19)26-22-9-7-6-8-20(22)24(21)25-17-10-12-18(13-11-17)28-33(3,31)32/h6-16,28H,4-5H2,1-3H3,(H,25,26)/b29-27+

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,5,7,8,9,10,6,4,11,17,18,16,12,13,14,15,19,28,25,26,29,27,30,31,32,33/E:(1,2)(4,5)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s6d11;s7d8;s9d10;s12d13;;;;s20;s21;s14d15;s16;w26;s17s19;s18;s23s24s27;;;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/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;5.2158,-1.0053,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;9.5464,-.5098,0;7.8113,-3.508,0;-3.9103,3.2445,0;8.6799,-1.0089,0;7.8123,-2.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5985,1.5067,0;-2.181,4.2491,0;7.8134,-1.508,0;-3.548,4.6115,0;-2.5433,2.8821,0;-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;9.2969,-.0765,0;9.796,-.9431,0;9.9797,-.2602,0;8.3113,-3.5085,0;7.3113,-3.5075,0;7.8108,-4.008,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;8.9295,-1.4422,0;8.4303,-.5756,0;7.3123,-2.5075,0;8.3123,-2.5085,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL108357;CHEMBL3252102_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.sdf

Formula	C₂₄H₂₆N₆O₂S
MW	462.57
InChIKey	XWQDCUYRPQUYHV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	7.0704
PSA	107.43
MR	134.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.14221
PM7_Total_Energy_ev	-5180.59826
PM7_Electronic_Energy_ev	-45716.52548
PM7_Dipole_Debye	7.75062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	472.98
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	6.565
PM7_Global_Hardness_ev	3.2825
PM7_Global_Softness_ev	0.30464584920030463
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.820625
PM7_Electrophilicity_ev	3.7119622619954304
OPENEYE_Name	~{N}-[4-[[3-[(~{E})-diethylaminoazo]acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(CC)CC)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CCN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)CC
InChI	1/C24H26N6O2S/c1-4-30(5-2)29-27-19-14-15-21-23(16-19)26-22-9-7-6-8-20(22)24(21)25-17-10-12-18(13-11-17)28-33(3,31)32/h6-16,28H,4-5H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H26N6O2S/c1-4-30(5-2)29-27-19-14-15-21-23(16-19)26-22-9-7-6-8-20(22)24(21)25-17-10-12-18(13-11-17)28-33(3,31)32/h6-16,28H,4-5H2,1-3H3,(H,25,26)/b29-27+
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,5,7,8,9,10,6,4,11,17,18,16,12,13,14,15,19,28,25,26,29,27,30,31,32,33/E:(1,2)(4,5)(10,11)(12,13)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s6d11;s7d8;s9d10;s12d13;;;;s20;s21;s14d15;s16;w26;s17s19;s18;s23s24s27;;;s22s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/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;5.2158,-1.0053,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;9.5464,-.5098,0;7.8113,-3.508,0;-3.9103,3.2445,0;8.6799,-1.0089,0;7.8123,-2.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9478,-1.0071,0;2.5985,1.5067,0;-2.181,4.2491,0;7.8134,-1.508,0;-3.548,4.6115,0;-2.5433,2.8821,0;-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;9.2969,-.0765,0;9.796,-.9431,0;9.9797,-.2602,0;8.3113,-3.5085,0;7.3113,-3.5075,0;7.8108,-4.008,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;8.9295,-1.4422,0;8.4303,-.5756,0;7.3123,-2.5075,0;8.3123,-2.5085,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL108357;CHEMBL3252102_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108357.sdf