CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107301_s0 (7783)

Formula C₂₅H₂₆N₄O₅S

MW 494.56

InChIKey OKHRDVNQASDISB-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 5.24

PSA 138.03

MR 137.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.29699

PM7_Total_Energy_ev -5818.48754

PM7_Electronic_Energy_ev -52318.66883

PM7_Dipole_Debye 1.58151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -1.963

PM7_COSMO_Area_square_ang 479.18

PM7_COSMO_Volue_cubic_ang 570.37

PM7_Electron_Affinity_ev 1.963

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 6.381

PM7_Global_Hardness_ev 3.1905

PM7_Global_Softness_ev 0.3134304967873374

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.797625

PM7_Electrophilicity_ev 4.162131679987462

OPENEYE_Name ~{N}-[(2~{S})-2-hydroxypropyl]-9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carboxamide

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)NC[C@@H](O)C)NS(=O)(=O)C

InChI 1/C25H26N4O5S/c1-15(30)14-26-25(31)19-9-6-8-18-23(17-7-4-5-10-20(17)27-24(18)19)28-21-12-11-16(13-22(21)34-2)29-35(3,32)33/h4-13,15,29-30H,14H2,1-3H3,(H,26,31)(H,27,28)/f/h26,28H

InChI_3D 1S/C25H26N4O5S/c1-15(30)14-26-25(31)19-9-6-8-18-23(17-7-4-5-10-20(17)27-24(18)19)28-21-12-11-16(13-22(21)34-2)29-35(3,32)33/h4-13,15,29-30H,14H2,1-3H3,(H,26,31)(H,27,28)/t15-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,24,25,16,11,12,13,14,17,19,18,15,20,29,26,27,28,33,30,31,32,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;;s21s24;s14d15;s17s18;s16;s20s24;d20;;;s25;s19s22;s23s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;s29;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;4.3404,-3.2568,0;7.8055,-2.2604,0;2.372,4.1414,0;7.3685,7.0076,0;6.0724,-3.2586,0;6.939,-2.7595,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2059,-3.7577,0;3.4739,-3.7559,0;8.3668,6.0059,0;6.3668,6.0093,0;7.4381,-3.626,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;7.556,-1.8271,0;8.0551,-2.6936,0;8.2388,-2.0108,0;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;5.8229,-2.8253,0;6.322,-3.6919,0;6.6894,-2.3262,0;2.1628,2.5055,0;7.7977,4.7568,0;5.2054,-4.2577,0;7.9381,-3.6265,0;

Duplicates CHEMBL107301_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.sdf

Formula	C₂₅H₂₆N₄O₅S
MW	494.56
InChIKey	OKHRDVNQASDISB-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	5.24
PSA	138.03
MR	137.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.29699
PM7_Total_Energy_ev	-5818.48754
PM7_Electronic_Energy_ev	-52318.66883
PM7_Dipole_Debye	1.58151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-1.963
PM7_COSMO_Area_square_ang	479.18
PM7_COSMO_Volue_cubic_ang	570.37
PM7_Electron_Affinity_ev	1.963
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	6.381
PM7_Global_Hardness_ev	3.1905
PM7_Global_Softness_ev	0.3134304967873374
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.797625
PM7_Electrophilicity_ev	4.162131679987462
OPENEYE_Name	~{N}-[(2~{S})-2-hydroxypropyl]-9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCC(C)O)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)NC[C@@H](O)C)NS(=O)(=O)C
InChI	1/C25H26N4O5S/c1-15(30)14-26-25(31)19-9-6-8-18-23(17-7-4-5-10-20(17)27-24(18)19)28-21-12-11-16(13-22(21)34-2)29-35(3,32)33/h4-13,15,29-30H,14H2,1-3H3,(H,26,31)(H,27,28)/f/h26,28H
InChI_3D	1S/C25H26N4O5S/c1-15(30)14-26-25(31)19-9-6-8-18-23(17-7-4-5-10-20(17)27-24(18)19)28-21-12-11-16(13-22(21)34-2)29-35(3,32)33/h4-13,15,29-30H,14H2,1-3H3,(H,26,31)(H,27,28)/t15-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,24,25,16,11,12,13,14,17,19,18,15,20,29,26,27,28,33,30,31,32,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;;s21s24;s14d15;s17s18;s16;s20s24;d20;;;s25;s19s22;s23s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;s29;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;4.3404,-3.2568,0;7.8055,-2.2604,0;2.372,4.1414,0;7.3685,7.0076,0;6.0724,-3.2586,0;6.939,-2.7595,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;5.2059,-3.7577,0;3.4739,-3.7559,0;8.3668,6.0059,0;6.3668,6.0093,0;7.4381,-3.626,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;7.556,-1.8271,0;8.0551,-2.6936,0;8.2388,-2.0108,0;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;5.8229,-2.8253,0;6.322,-3.6919,0;6.6894,-2.3262,0;2.1628,2.5055,0;7.7977,4.7568,0;5.2054,-4.2577,0;7.9381,-3.6265,0;
Duplicates	CHEMBL107301_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107301_s0.sdf