CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110896 (11795)

Formula C₂₃H₂₃N₃O₄S

MW 437.51

InChIKey GFCUTGCNXAMUGI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

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 3.16

logP 6.0555

PSA 97.93

MR 125.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.84994

PM7_Total_Energy_ev -5050.30973

PM7_Electronic_Energy_ev -43802.48193

PM7_Dipole_Debye 3.98947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 421.83

PM7_COSMO_Volue_cubic_ang 502.24

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 3.749066818873668

OPENEYE_Name ~{N}-[2-methoxy-3-[(3-methoxy-5-methyl-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4cccc(c4OC)NS(=O)(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2cccc(c2OC)NS(=O)(=O)C)cccc1C

InChI 1/C23H23N3O4S/c1-14-7-5-8-17-21(14)25-20-13-15(29-2)11-12-16(20)22(17)24-18-9-6-10-19(23(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O4S/c1-14-7-5-8-17-21(14)25-20-13-15(29-2)11-12-16(20)22(17)24-18-9-6-10-19(23(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,5,3,6,7,8,4,9,12,18,11,10,15,16,13,14,17,19,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;s3;s4;d5;s9s11;d10s12;s6;d7;s10d11;s8d9;d15s16;s12;;;;d13s14;s15s17;s16;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.8449,3.1352,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.9801,2.6329,0;5.848,4.1352,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;4.9776,4.6381,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;.8676,-2.5033,0;6.9479,-1.0071,0;2.372,4.1414,0;6.7186,7.3824,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9833,6.388,0;5.3537,7.7529,0;6.3481,6.0176,0;6.0813,-1.5062,0;3.2382,4.6411,0;5.8509,6.8852,0;-.4337,.2487,0;6.2778,2.8851,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;4.9807,2.1329,0;6.2815,4.3845,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.9672,6.9486,0;6.47,7.8163,0;7.1524,7.631,0;2.1628,2.5055,0;4.5511,6.6394,0;

Duplicates CHEMBL110896

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.sdf

Formula	C₂₃H₂₃N₃O₄S
MW	437.51
InChIKey	GFCUTGCNXAMUGI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
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	3.16
logP	6.0555
PSA	97.93
MR	125.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.84994
PM7_Total_Energy_ev	-5050.30973
PM7_Electronic_Energy_ev	-43802.48193
PM7_Dipole_Debye	3.98947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	421.83
PM7_COSMO_Volue_cubic_ang	502.24
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	3.749066818873668
OPENEYE_Name	~{N}-[2-methoxy-3-[(3-methoxy-5-methyl-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4cccc(c4OC)NS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2cccc(c2OC)NS(=O)(=O)C)cccc1C
InChI	1/C23H23N3O4S/c1-14-7-5-8-17-21(14)25-20-13-15(29-2)11-12-16(20)22(17)24-18-9-6-10-19(23(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O4S/c1-14-7-5-8-17-21(14)25-20-13-15(29-2)11-12-16(20)22(17)24-18-9-6-10-19(23(18)30-3)26-31(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,5,3,6,7,8,4,9,12,18,11,10,15,16,13,14,17,19,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;s3;s4;d5;s9s11;d10s12;s6;d7;s10d11;s8d9;d15s16;s12;;;;d13s14;s15s17;s16;;;s18s21;s19s22;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.8449,3.1352,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.9801,2.6329,0;5.848,4.1352,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;4.9776,4.6381,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;.8676,-2.5033,0;6.9479,-1.0071,0;2.372,4.1414,0;6.7186,7.3824,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9833,6.388,0;5.3537,7.7529,0;6.3481,6.0176,0;6.0813,-1.5062,0;3.2382,4.6411,0;5.8509,6.8852,0;-.4337,.2487,0;6.2778,2.8851,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;4.9807,2.1329,0;6.2815,4.3845,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;6.9672,6.9486,0;6.47,7.8163,0;7.1524,7.631,0;2.1628,2.5055,0;4.5511,6.6394,0;
Duplicates	CHEMBL110896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110896.sdf