CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110249 (11072)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey YGCPRTROJRKEKF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 5.9812

PSA 123

MR 122.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.60109

PM7_Total_Energy_ev -5073.81578

PM7_Electronic_Energy_ev -42641.76528

PM7_Dipole_Debye 4.45303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 418.51

PM7_COSMO_Volue_cubic_ang 488.41

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 6.593

PM7_Global_Hardness_ev 3.2965

PM7_Global_Softness_ev 0.3033520400424693

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.824125

PM7_Electrophilicity_ev 3.6528979599575306

OPENEYE_Name methyl ~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-carbamate

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

Canonical_SMILES COC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

InChI 1/C22H20N4O4S/c1-30-22(27)26(31(2,28)29)16-10-8-15(9-11-16)24-21-17-5-3-4-6-19(17)25-20-13-14(23)7-12-18(20)21/h3-13H,23H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20N4O4S/c1-30-22(27)26(31(2,28)29)16-10-8-15(9-11-16)24-21-17-5-3-4-6-19(17)25-20-13-14(23)7-12-18(20)21/h3-13H,23H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,5,6,7,8,9,10,4,11,18,16,17,12,13,14,15,19,20,24,25,23,26,27,28,29,30,31/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s14d15;s18;s16s19;s17s20;d20;;;s20s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;2.6012,.5067,0;-1.5331,4.8759,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3417,-2.0068,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;

Duplicates CHEMBL110249

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	YGCPRTROJRKEKF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	5.9812
PSA	123
MR	122.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.60109
PM7_Total_Energy_ev	-5073.81578
PM7_Electronic_Energy_ev	-42641.76528
PM7_Dipole_Debye	4.45303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	418.51
PM7_COSMO_Volue_cubic_ang	488.41
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	6.593
PM7_Global_Hardness_ev	3.2965
PM7_Global_Softness_ev	0.3033520400424693
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.824125
PM7_Electrophilicity_ev	3.6528979599575306
OPENEYE_Name	methyl ~{N}-[4-[(3-aminoacridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-carbamate
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)N(C(=O)OC)S(=O)(=O)C
Canonical_SMILES	COC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C22H20N4O4S/c1-30-22(27)26(31(2,28)29)16-10-8-15(9-11-16)24-21-17-5-3-4-6-19(17)25-20-13-14(23)7-12-18(20)21/h3-13H,23H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20N4O4S/c1-30-22(27)26(31(2,28)29)16-10-8-15(9-11-16)24-21-17-5-3-4-6-19(17)25-20-13-14(23)7-12-18(20)21/h3-13H,23H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,5,6,7,8,9,10,4,11,18,16,17,12,13,14,15,19,20,24,25,23,26,27,28,29,30,31/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;;s14d15;s18;s16s19;s17s20;d20;;;s20s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;2.6012,.5067,0;-1.5331,4.8759,0;-2.4031,6.3735,0;-3.2598,2.8712,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-.6684,5.3782,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.4005,5.3736,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;4.3417,-2.0068,0;-2.9031,6.3722,0;-1.9031,6.3749,0;-2.4045,6.8735,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;
Duplicates	CHEMBL110249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110249.sdf