CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106394 (6730)

Formula C₂₂H₂₁N₃O₄S

MW 423.49

InChIKey LPKVIKYPCOLEQQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 5.7471

PSA 97.93

MR 120.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.4853

PM7_Total_Energy_ev -4899.88035

PM7_Electronic_Energy_ev -40933.68281

PM7_Dipole_Debye 5.98559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 412.76

PM7_COSMO_Volue_cubic_ang 482.79

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 3.7926713448488587

OPENEYE_Name ~{N}-[4-[(3,4-dimethoxyacridin-9-yl)amino]phenyl]methanesulfonamide

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

Canonical_SMILES COc1ccc2c(c1OC)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

InChI 1/C22H21N3O4S/c1-28-19-13-12-17-20(23-14-8-10-15(11-9-14)25-30(3,26)27)16-6-4-5-7-18(16)24-21(17)22(19)29-2/h4-13,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N3O4S/c1-28-19-13-12-17-20(23-14-8-10-15(11-9-14)25-30(3,26)27)16-6-4-5-7-18(16)24-21(17)22(19)29-2/h4-13,25H,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,7,8,9,4,10,15,16,11,12,13,18,17,14,19,24,23,25,26,27,28,29,30/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3;s4;d5s11;s12;s6d7;s8d9;s11d12;s10;s14d18;;;;s13d14;s15s17;s16;;;s18s20;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;4.3422,-1.5068,0;6.9478,-1.0071,0;3.4746,-3.0059,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL106394

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.sdf

Formula	C₂₂H₂₁N₃O₄S
MW	423.49
InChIKey	LPKVIKYPCOLEQQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	5.7471
PSA	97.93
MR	120.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.4853
PM7_Total_Energy_ev	-4899.88035
PM7_Electronic_Energy_ev	-40933.68281
PM7_Dipole_Debye	5.98559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	412.76
PM7_COSMO_Volue_cubic_ang	482.79
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	3.7926713448488587
OPENEYE_Name	~{N}-[4-[(3,4-dimethoxyacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(c(c3n2)OC)OC)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	COc1ccc2c(c1OC)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C22H21N3O4S/c1-28-19-13-12-17-20(23-14-8-10-15(11-9-14)25-30(3,26)27)16-6-4-5-7-18(16)24-21(17)22(19)29-2/h4-13,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N3O4S/c1-28-19-13-12-17-20(23-14-8-10-15(11-9-14)25-30(3,26)27)16-6-4-5-7-18(16)24-21(17)22(19)29-2/h4-13,25H,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,7,8,9,4,10,15,16,11,12,13,18,17,14,19,24,23,25,26,27,28,29,30/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3;s4;d5s11;s12;s6d7;s8d9;s11d12;s10;s14d18;;;;s13d14;s15s17;s16;;;s18s20;s19s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;4.3422,-1.5068,0;6.9478,-1.0071,0;3.4746,-3.0059,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.0813,-1.5062,0;4.3412,-2.5068,0;-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;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106394.sdf