CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106485_p0_t1 (6840)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey YBXZEWKCWGELRR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 6.5171

PSA 88.7

MR 123.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.50903

PM7_Total_Energy_ev -4755.44141

PM7_Electronic_Energy_ev -41177.78918

PM7_Dipole_Debye 2.40889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 418.34

PM7_COSMO_Volue_cubic_ang 494.26

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 3.68407675881348

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-isopropoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC(C)C)NS(=O)(=O)C

Canonical_SMILES CC(Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C)C

InChI 1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,16,12,13,14,15,17,19,18,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s20s21;s14d15;s17s18;s16;;;s19s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.1963,2.7585,0;4.3316,2.2562,0;4.3291,4.2613,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1995,3.7585,0;3.4612,2.759,0;2.6012,.5067,0;3.4556,3.7641,0;2.5902,6.2644,0;1.59,5.2647,0;8.4469,3.6279,0;2.59,5.2644,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7166,4.6309,0;8.0832,4.9945,0;7.0802,3.2642,0;2.5897,4.2644,0;7.5817,4.1294,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6293,2.5083,0;4.3322,1.7562,0;4.3307,4.7613,0;2.0902,6.2645,0;3.0902,6.2642,0;2.5904,6.7644,0;1.5901,5.7647,0;1.5898,4.7647,0;1.09,5.2648,0;8.1961,3.1953,0;8.6976,4.0604,0;8.8795,3.3771,0;3.09,5.2642,0;2.1628,2.5055,0;6.7174,5.1309,0;

Duplicates CHEMBL106485_p0_t1;CHEMBL106485_p7_t1;CHEMBL1204318_m2_p0_t1;CHEMBL1204318_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	YBXZEWKCWGELRR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	6.5171
PSA	88.7
MR	123.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.50903
PM7_Total_Energy_ev	-4755.44141
PM7_Electronic_Energy_ev	-41177.78918
PM7_Dipole_Debye	2.40889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	418.34
PM7_COSMO_Volue_cubic_ang	494.26
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	3.68407675881348
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-isopropoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC(C)C)NS(=O)(=O)C
Canonical_SMILES	CC(Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C)C
InChI	1/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H23N3O3S/c1-15(2)29-22-14-16(26-30(3,27)28)12-13-21(22)25-23-17-8-4-6-10-19(17)24-20-11-7-5-9-18(20)23/h4-15,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,16,12,13,14,15,17,19,18,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)(27,28)/F:m/E:m/CRV:30.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s20s21;s14d15;s17s18;s16;;;s19s23;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.1963,2.7585,0;4.3316,2.2562,0;4.3291,4.2613,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1995,3.7585,0;3.4612,2.759,0;2.6012,.5067,0;3.4556,3.7641,0;2.5902,6.2644,0;1.59,5.2647,0;8.4469,3.6279,0;2.59,5.2644,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7166,4.6309,0;8.0832,4.9945,0;7.0802,3.2642,0;2.5897,4.2644,0;7.5817,4.1294,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6293,2.5083,0;4.3322,1.7562,0;4.3307,4.7613,0;2.0902,6.2645,0;3.0902,6.2642,0;2.5904,6.7644,0;1.5901,5.7647,0;1.5898,4.7647,0;1.09,5.2648,0;8.1961,3.1953,0;8.6976,4.0604,0;8.8795,3.3771,0;3.09,5.2642,0;2.1628,2.5055,0;6.7174,5.1309,0;
Duplicates	CHEMBL106485_p0_t1;CHEMBL106485_p7_t1;CHEMBL1204318_m2_p0_t1;CHEMBL1204318_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106485_p0_t1.sdf