CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105915 (6172)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey GJINGQJEMQDVPW-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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 6.9088

PSA 114.72

MR 132.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.23056

PM7_Total_Energy_ev -5105.39385

PM7_Electronic_Energy_ev -45612.39417

PM7_Dipole_Debye 3.32848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.929

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 450.04

PM7_COSMO_Volue_cubic_ang 529.91

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 7.929

PM7_Energy_Gap_ev 6.558

PM7_Global_Hardness_ev 3.279

PM7_Global_Softness_ev 0.3049710277523635

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.81975

PM7_Electrophilicity_ev 3.29711802378774

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

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2C)C)N)NS(=O)(=O)CC

InChI 1/C24H26N4O3S/c1-5-32(29,30)28-17-8-11-20(22(13-17)31-4)26-24-18-10-7-16(25)12-21(18)27-23-15(3)14(2)6-9-19(23)24/h6-13,28H,5,25H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H26N4O3S/c1-5-32(29,30)28-17-8-11-20(22(13-17)31-4)26-24-18-10-7-16(25)12-21(18)27-23-15(3)14(2)6-9-19(23)24/h6-13,28H,5,25H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:22,20,21,23,24,3,4,5,1,2,6,7,8,11,12,15,16,10,9,17,13,19,14,18,26,27,25,28,29,30,31,32/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;;;s22;d13s14;s15;s17s18;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;s26;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;9.9606,3.5031,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3712,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;.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;9.7098,3.0705,0;10.2113,3.9357,0;10.3931,3.2523,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL105915

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	GJINGQJEMQDVPW-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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	6.9088
PSA	114.72
MR	132.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.23056
PM7_Total_Energy_ev	-5105.39385
PM7_Electronic_Energy_ev	-45612.39417
PM7_Dipole_Debye	3.32848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.929
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	450.04
PM7_COSMO_Volue_cubic_ang	529.91
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	7.929
PM7_Energy_Gap_ev	6.558
PM7_Global_Hardness_ev	3.279
PM7_Global_Softness_ev	0.3049710277523635
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.81975
PM7_Electrophilicity_ev	3.29711802378774
OPENEYE_Name	~{N}-[4-[(6-amino-3,4-dimethyl-acridin-9-yl)amino]-3-methoxy-phenyl]ethanesulfonamide
SMILES	c1cc(c(c2c1c(c3ccc(cc3n2)N)Nc4ccc(cc4OC)NS(=O)(=O)CC)C)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2C)C)N)NS(=O)(=O)CC
InChI	1/C24H26N4O3S/c1-5-32(29,30)28-17-8-11-20(22(13-17)31-4)26-24-18-10-7-16(25)12-21(18)27-23-15(3)14(2)6-9-19(23)24/h6-13,28H,5,25H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H26N4O3S/c1-5-32(29,30)28-17-8-11-20(22(13-17)31-4)26-24-18-10-7-16(25)12-21(18)27-23-15(3)14(2)6-9-19(23)24/h6-13,28H,5,25H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:22,20,21,23,24,3,4,5,1,2,6,7,8,11,12,15,16,10,9,17,13,19,14,18,26,27,25,28,29,30,31,32/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;;;s22;d13s14;s15;s17s18;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;s26;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;9.9606,3.5031,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3651,5.0076,0;8.7317,5.3712,0;7.7288,3.6409,0;3.2382,4.6411,0;8.2302,4.5061,0;.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;9.7098,3.0705,0;10.2113,3.9357,0;10.3931,3.2523,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL105915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105915.sdf