CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108759 (9380)

Formula C₂₉H₃₄N₄O₇S₂

MW 614.73

InChIKey OJTUGLWRBRZNQP-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.36

logP 7.4766

PSA 169.55

MR 165.442

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.20154

PM7_Total_Energy_ev -7185.42526

PM7_Electronic_Energy_ev -75253.14552

PM7_Dipole_Debye 4.96864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -1.803

PM7_COSMO_Area_square_ang 533.36

PM7_COSMO_Volue_cubic_ang 703.52

PM7_Electron_Affinity_ev 1.803

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 3.9293364453665283

OPENEYE_Name 6-[[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carbonyl]amino]hexyl methanesulfonate

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCCCCOS(=O)(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2)C(=O)NCCCCCCOS(=O)(=O)C)NS(=O)(=O)C

InChI 1/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)/f/h30,32H

InChI_3D 1S/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)

AuxInfo 1/1/N:21,22,23,24,25,1,2,26,27,3,4,5,6,7,8,9,28,29,10,16,11,12,13,14,17,19,18,15,20,33,30,31,32,34,35,36,37,38,39,40,41,42/E:(35,36)(37,38)/F:m/E:m/CRV:41.6,42.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;;s24;s24;s25;s26;s27;s14d15;s17s18;s16;s20s28;d20;;;;;s19s21;s29;s22s32d35d36;s23d37d38s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s33;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;2.372,4.1414,0;7.3685,7.0076,0;5.1974,-12.0077,0;5.2036,-6.0077,0;5.2025,-7.0077,0;5.2046,-5.0077,0;5.2015,-8.0077,0;5.2056,-4.0077,0;5.2005,-9.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;8.3668,6.0059,0;6.3668,6.0093,0;4.1984,-11.0067,0;6.1984,-11.0087,0;3.2382,4.6411,0;5.1995,-10.0077,0;7.3668,6.0076,0;5.1984,-11.0077,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;5.6974,-12.0082,0;4.6974,-12.0072,0;5.1969,-12.5077,0;4.7036,-6.0072,0;5.7036,-6.0082,0;5.7025,-7.0082,0;4.7025,-7.0072,0;4.7046,-5.0072,0;5.7046,-5.0082,0;5.7015,-8.0082,0;4.7015,-8.0072,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7005,-9.0082,0;4.7005,-9.0072,0;2.1628,2.5055,0;7.7977,4.7568,0;5.6399,-2.7581,0;

Duplicates CHEMBL108759;CHEMBL3251880_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.sdf

Formula	C₂₉H₃₄N₄O₇S₂
MW	614.73
InChIKey	OJTUGLWRBRZNQP-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.36
logP	7.4766
PSA	169.55
MR	165.442
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.20154
PM7_Total_Energy_ev	-7185.42526
PM7_Electronic_Energy_ev	-75253.14552
PM7_Dipole_Debye	4.96864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-1.803
PM7_COSMO_Area_square_ang	533.36
PM7_COSMO_Volue_cubic_ang	703.52
PM7_Electron_Affinity_ev	1.803
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	3.9293364453665283
OPENEYE_Name	6-[[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carbonyl]amino]hexyl methanesulfonate
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCCCCOS(=O)(=O)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2)C(=O)NCCCCCCOS(=O)(=O)C)NS(=O)(=O)C
InChI	1/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)/f/h30,32H
InChI_3D	1S/C29H34N4O7S2/c1-39-26-19-20(33-41(2,35)36)15-16-25(26)32-27-21-11-6-7-14-24(21)31-28-22(27)12-10-13-23(28)29(34)30-17-8-4-5-9-18-40-42(3,37)38/h6-7,10-16,19,33H,4-5,8-9,17-18H2,1-3H3,(H,30,34)(H,31,32)
AuxInfo	1/1/N:21,22,23,24,25,1,2,26,27,3,4,5,6,7,8,9,28,29,10,16,11,12,13,14,17,19,18,15,20,33,30,31,32,34,35,36,37,38,39,40,41,42/E:(35,36)(37,38)/F:m/E:m/CRV:41.6,42.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;;s24;s24;s25;s26;s27;s14d15;s17s18;s16;s20s28;d20;;;;;s19s21;s29;s22s32d35d36;s23d37d38s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;s33;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;2.372,4.1414,0;7.3685,7.0076,0;5.1974,-12.0077,0;5.2036,-6.0077,0;5.2025,-7.0077,0;5.2046,-5.0077,0;5.2015,-8.0077,0;5.2056,-4.0077,0;5.2005,-9.0077,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2067,-3.0077,0;3.4746,-3.0059,0;8.3668,6.0059,0;6.3668,6.0093,0;4.1984,-11.0067,0;6.1984,-11.0087,0;3.2382,4.6411,0;5.1995,-10.0077,0;7.3668,6.0076,0;5.1984,-11.0077,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;5.6974,-12.0082,0;4.6974,-12.0072,0;5.1969,-12.5077,0;4.7036,-6.0072,0;5.7036,-6.0082,0;5.7025,-7.0082,0;4.7025,-7.0072,0;4.7046,-5.0072,0;5.7046,-5.0082,0;5.7015,-8.0082,0;4.7015,-8.0072,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7005,-9.0082,0;4.7005,-9.0072,0;2.1628,2.5055,0;7.7977,4.7568,0;5.6399,-2.7581,0;
Duplicates	CHEMBL108759;CHEMBL3251880_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108759.sdf