CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106424 (6768)

Formula C₂₃H₂₂N₄O₃S

MW 434.51

InChIKey JLDRJBKWKCCLSW-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 6.1514

PSA 108.57

MR 126.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.66771

PM7_Total_Energy_ev -4928.71382

PM7_Electronic_Energy_ev -40925.6444

PM7_Dipole_Debye 5.92114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 432.36

PM7_COSMO_Volue_cubic_ang 493.69

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 6.552

PM7_Global_Hardness_ev 3.276

PM7_Global_Softness_ev 0.3052503052503053

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.819

PM7_Electrophilicity_ev 3.8309065934065933

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]acridin-3-yl]propanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)CC)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CCC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

InChI 1/C23H22N4O3S/c1-3-22(28)24-17-12-13-19-21(14-17)26-20-7-5-4-6-18(20)23(19)25-15-8-10-16(11-9-15)27-31(2,29)30/h4-14,27H,3H2,1-2H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H22N4O3S/c1-3-22(28)24-17-12-13-19-21(14-17)26-20-7-5-4-6-18(20)23(19)25-15-8-10-16(11-9-15)27-31(2,29)30/h4-14,27H,3H2,1-2H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,1,2,3,5,7,8,9,10,6,4,11,16,17,18,12,13,14,15,20,19,26,25,24,27,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20s21;s14d15;s16s19;s18s20;s17;d20;;;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;8.6789,-2.0089,0;-3.9103,3.2445,0;7.8134,-1.508,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.9293,-1.5761,0;8.4284,-2.4416,0;9.1116,-2.2593,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;8.0638,-1.0752,0;7.5629,-1.9407,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL106424

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.sdf

Formula	C₂₃H₂₂N₄O₃S
MW	434.51
InChIKey	JLDRJBKWKCCLSW-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	6.1514
PSA	108.57
MR	126.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.66771
PM7_Total_Energy_ev	-4928.71382
PM7_Electronic_Energy_ev	-40925.6444
PM7_Dipole_Debye	5.92114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	432.36
PM7_COSMO_Volue_cubic_ang	493.69
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	6.552
PM7_Global_Hardness_ev	3.276
PM7_Global_Softness_ev	0.3052503052503053
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.819
PM7_Electrophilicity_ev	3.8309065934065933
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]acridin-3-yl]propanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)CC)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CCC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C23H22N4O3S/c1-3-22(28)24-17-12-13-19-21(14-17)26-20-7-5-4-6-18(20)23(19)25-15-8-10-16(11-9-15)27-31(2,29)30/h4-14,27H,3H2,1-2H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O3S/c1-3-22(28)24-17-12-13-19-21(14-17)26-20-7-5-4-6-18(20)23(19)25-15-8-10-16(11-9-15)27-31(2,29)30/h4-14,27H,3H2,1-2H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,3,5,7,8,9,10,6,4,11,16,17,18,12,13,14,15,20,19,26,25,24,27,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s20s21;s14d15;s16s19;s18s20;s17;d20;;;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;8.6789,-2.0089,0;-3.9103,3.2445,0;7.8134,-1.508,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.9293,-1.5761,0;8.4284,-2.4416,0;9.1116,-2.2593,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;8.0638,-1.0752,0;7.5629,-1.9407,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106424.sdf