CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110232 (11047)

Formula C₂₀H₁₈N₄O₂S

MW 378.45

InChIKey QVDLBBPMKKHUSY-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 5.7478

PSA 105.49

MR 109.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.95247

PM7_Total_Energy_ev -4210.3382

PM7_Electronic_Energy_ev -33193.48393

PM7_Dipole_Debye 1.93602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 376.65

PM7_COSMO_Volue_cubic_ang 424.83

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 3.6002338560885607

OPENEYE_Name 4-[[3-(methylamino)acridin-9-yl]amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)S(=O)(=O)N)cccc1

InChI 1/C20H18N4O2S/c1-22-14-8-11-17-19(12-14)24-18-5-3-2-4-16(18)20(17)23-13-6-9-15(10-7-13)27(21,25)26/h2-12,22H,1H3,(H,23,24)(H2,21,25,26)/f/h23H,21H2

InChI_3D 1S/C20H18N4O2S/c1-22-14-8-11-17-19(12-14)24-18-5-3-2-4-16(18)20(17)23-13-6-9-15(10-7-13)27(21,25)26/h2-12,22H,1H3,(H,23,24)(H2,21,25,26)

AuxInfo 1/1/N:20,1,2,3,5,7,8,6,9,10,4,11,16,17,19,12,13,14,15,18,22,24,23,21,25,26,27/E:(6,7)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s14d15;;s16s18;s17s20;;;s19s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;6.9478,-1.0071,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL110232;CHEMBL1202997_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.sdf

Formula	C₂₀H₁₈N₄O₂S
MW	378.45
InChIKey	QVDLBBPMKKHUSY-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	5.7478
PSA	105.49
MR	109.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.95247
PM7_Total_Energy_ev	-4210.3382
PM7_Electronic_Energy_ev	-33193.48393
PM7_Dipole_Debye	1.93602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	376.65
PM7_COSMO_Volue_cubic_ang	424.83
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	3.6002338560885607
OPENEYE_Name	4-[[3-(methylamino)acridin-9-yl]amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)S(=O)(=O)N)cccc1
InChI	1/C20H18N4O2S/c1-22-14-8-11-17-19(12-14)24-18-5-3-2-4-16(18)20(17)23-13-6-9-15(10-7-13)27(21,25)26/h2-12,22H,1H3,(H,23,24)(H2,21,25,26)/f/h23H,21H2
InChI_3D	1S/C20H18N4O2S/c1-22-14-8-11-17-19(12-14)24-18-5-3-2-4-16(18)20(17)23-13-6-9-15(10-7-13)27(21,25)26/h2-12,22H,1H3,(H,23,24)(H2,21,25,26)
AuxInfo	1/1/N:20,1,2,3,5,7,8,6,9,10,4,11,16,17,19,12,13,14,15,18,22,24,23,21,25,26,27/E:(6,7)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s14d15;;s16s18;s17s20;;;s19s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;6.9478,-1.0071,0;2.6038,-1.5046,0;7.5775,5.1502,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL110232;CHEMBL1202997_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110232.sdf