CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107308 (7789)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey XMENAIASNDMGHH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 6.47

PSA 100.73

MR 132.792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.50265

PM7_Total_Energy_ev -5105.14599

PM7_Electronic_Energy_ev -45508.71034

PM7_Dipole_Debye 4.67858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.812

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 450.9

PM7_COSMO_Volue_cubic_ang 524.99

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 7.812

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 3.193471991701245

OPENEYE_Name ~{N}-[4-[[3,4-dimethyl-6-(methylamino)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc(c(c2c1c(c3ccc(cc3n2)NC)Nc4ccc(cc4OC)NS(=O)(=O)C)C)C

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)ccc(c1C)C

InChI 1/C24H26N4O3S/c1-14-6-9-19-23(15(14)2)27-21-12-16(25-3)7-10-18(21)24(19)26-20-11-8-17(13-22(20)31-4)28-32(5,29)30/h6-13,25,28H,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H26N4O3S/c1-14-6-9-19-23(15(14)2)27-21-12-16(25-3)7-10-18(21)24(19)26-20-11-8-17(13-22(20)31-4)28-32(5,29)30/h6-13,25,28H,1-5H3,(H,26,27)

AuxInfo 1/1/N:20,21,22,23,24,3,4,5,1,2,6,7,8,11,12,15,16,10,9,17,13,19,14,18,27,26,25,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3;d11;s7s10;d9s12;s4d7;s5d8;s6;s9d10;s8d17;s11;s12;;;;d13s14;s17s18;s15s22;s16;;;s19s23;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;-.8653,-1.507,0;.8676,-2.5033,0;6.0803,-2.5062,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.7977,4.7568,0;

Duplicates CHEMBL107308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	XMENAIASNDMGHH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	6.47
PSA	100.73
MR	132.792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.50265
PM7_Total_Energy_ev	-5105.14599
PM7_Electronic_Energy_ev	-45508.71034
PM7_Dipole_Debye	4.67858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.812
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	450.9
PM7_COSMO_Volue_cubic_ang	524.99
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	7.812
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	3.193471991701245
OPENEYE_Name	~{N}-[4-[[3,4-dimethyl-6-(methylamino)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc(c(c2c1c(c3ccc(cc3n2)NC)Nc4ccc(cc4OC)NS(=O)(=O)C)C)C
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)ccc(c1C)C
InChI	1/C24H26N4O3S/c1-14-6-9-19-23(15(14)2)27-21-12-16(25-3)7-10-18(21)24(19)26-20-11-8-17(13-22(20)31-4)28-32(5,29)30/h6-13,25,28H,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H26N4O3S/c1-14-6-9-19-23(15(14)2)27-21-12-16(25-3)7-10-18(21)24(19)26-20-11-8-17(13-22(20)31-4)28-32(5,29)30/h6-13,25,28H,1-5H3,(H,26,27)
AuxInfo	1/1/N:20,21,22,23,24,3,4,5,1,2,6,7,8,11,12,15,16,10,9,17,13,19,14,18,27,26,25,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;s3;d11;s7s10;d9s12;s4d7;s5d8;s6;s9d10;s8d17;s11;s12;;;;d13s14;s17s18;s15s22;s16;;;s19s23;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;-.8653,-1.507,0;.8676,-2.5033,0;6.0803,-2.5062,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;6.5146,-1.2566,0;7.7977,4.7568,0;
Duplicates	CHEMBL107308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107308.sdf