CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107302 (7784)

Formula C₂₃H₂₂N₄O₃S

MW 434.51

InChIKey VIKMFPQZENOURY-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 6

Unbranched_Chain 1

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 2.81

logP 6.0697

PSA 108.57

MR 126.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.94842

PM7_Total_Energy_ev -4928.81621

PM7_Electronic_Energy_ev -41928.59347

PM7_Dipole_Debye 6.21983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 429.34

PM7_COSMO_Volue_cubic_ang 500.2

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 6.497

PM7_Global_Hardness_ev 3.2485

PM7_Global_Softness_ev 0.3078343851008158

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.812125

PM7_Electrophilicity_ev 3.7995986224411267

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

SMILES c1ccc2c(c1)c(c3ccc(c(c3n2)C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

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

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

AuxInfo 1/1/N:21,22,23,1,2,3,5,7,8,9,10,4,6,13,20,16,17,11,12,18,14,15,19,26,25,24,27,28,29,30,31/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;;d5s11;s12s13;s7d8;s9d10;s6d13;s11d12;;s13;s20;;s14d15;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;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;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;7.8134,-1.508,0;-3.9103,3.2445,0;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;3.8412,-2.5063,0;4.8412,-2.5073,0;4.3407,-3.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL107302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.sdf

Formula	C₂₃H₂₂N₄O₃S
MW	434.51
InChIKey	VIKMFPQZENOURY-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	6
Unbranched_Chain	1
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	2.81
logP	6.0697
PSA	108.57
MR	126.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.94842
PM7_Total_Energy_ev	-4928.81621
PM7_Electronic_Energy_ev	-41928.59347
PM7_Dipole_Debye	6.21983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	429.34
PM7_COSMO_Volue_cubic_ang	500.2
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	6.497
PM7_Global_Hardness_ev	3.2485
PM7_Global_Softness_ev	0.3078343851008158
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.812125
PM7_Electrophilicity_ev	3.7995986224411267
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-4-methyl-acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(c(c3n2)C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C23H22N4O3S/c1-14-20(24-15(2)28)13-12-19-22(14)26-21-7-5-4-6-18(21)23(19)25-16-8-10-17(11-9-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O3S/c1-14-20(24-15(2)28)13-12-19-22(14)26-21-7-5-4-6-18(21)23(19)25-16-8-10-17(11-9-16)27-31(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,3,5,7,8,9,10,4,6,13,20,16,17,11,12,18,14,15,19,26,25,24,27,28,29,30,31/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;;d5s11;s12s13;s7d8;s9d10;s6d13;s11d12;;s13;s20;;s14d15;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;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;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;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;4.3412,-2.5068,0;7.8134,-1.508,0;-3.9103,3.2445,0;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;3.8412,-2.5063,0;4.8412,-2.5073,0;4.3407,-3.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL107302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107302.sdf