CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108121 (8685)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey UEEALXSHXIJLMF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 6.3781

PSA 113.77

MR 131.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.07085

PM7_Total_Energy_ev -5078.98098

PM7_Electronic_Energy_ev -44908.36245

PM7_Dipole_Debye 6.89777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 434.07

PM7_COSMO_Volue_cubic_ang 518.36

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 6.443

PM7_Global_Hardness_ev 3.2215

PM7_Global_Softness_ev 0.3104144032283098

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.805375

PM7_Electrophilicity_ev 3.6065839282942727

OPENEYE_Name ~{N}-[4-[(3-amino-4,5-dimethyl-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C)ccc(c3C)N

Canonical_SMILES Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1C

InChI 1/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28(16(3)29)32(4,30)31/h5-13H,25H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28(16(3)29)32(4,30)31/h5-13H,25H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:21,22,23,24,1,4,2,6,7,8,9,3,5,12,13,20,16,17,10,11,18,14,15,19,26,27,25,28,29,30,31,32/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;;s12;s13;s20;;s14d15;s18;s16s19;s17s20;d20;;;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0616,5.2712,0;.8676,-2.5033,0;4.3412,-2.5068,0;5.1942,5.7688,0;7.799,3.2758,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.0643,4.2712,0;6.9263,5.7735,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;5.4431,6.2025,0;4.9454,5.3352,0;4.7606,6.0177,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;

Duplicates CHEMBL108121

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	UEEALXSHXIJLMF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	6.3781
PSA	113.77
MR	131.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.07085
PM7_Total_Energy_ev	-5078.98098
PM7_Electronic_Energy_ev	-44908.36245
PM7_Dipole_Debye	6.89777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	434.07
PM7_COSMO_Volue_cubic_ang	518.36
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	6.443
PM7_Global_Hardness_ev	3.2215
PM7_Global_Softness_ev	0.3104144032283098
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.805375
PM7_Electrophilicity_ev	3.6065839282942727
OPENEYE_Name	~{N}-[4-[(3-amino-4,5-dimethyl-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C)ccc(c3C)N
Canonical_SMILES	Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1C
InChI	1/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28(16(3)29)32(4,30)31/h5-13H,25H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28(16(3)29)32(4,30)31/h5-13H,25H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:21,22,23,24,1,4,2,6,7,8,9,3,5,12,13,20,16,17,10,11,18,14,15,19,26,27,25,28,29,30,31,32/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;;s12;s13;s20;;s14d15;s18;s16s19;s17s20;d20;;;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s27;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0616,5.2712,0;.8676,-2.5033,0;4.3412,-2.5068,0;5.1942,5.7688,0;7.799,3.2758,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.0643,4.2712,0;6.9263,5.7735,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;5.4431,6.2025,0;4.9454,5.3352,0;4.7606,6.0177,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;
Duplicates	CHEMBL108121
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108121.sdf