CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106642_p0_t0 (7023)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey VMUWBRPSKWLVGH-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.8866

PSA 135.02

MR 120.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.68591

PM7_Total_Energy_ev -5074.21818

PM7_Electronic_Energy_ev -42902.1683

PM7_Dipole_Debye 10.00267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 414.85

PM7_COSMO_Volue_cubic_ang 493.38

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.8296605078581636

OPENEYE_Name (9~{E})-9-[4-(methanesulfonamido)-2-methoxy-phenyl]imino-10~{H}-acridine-2-carboxamide

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3OC)NS(=O)(=O)C)c4cc(ccc4[nH]2)C(=O)N

Canonical_SMILES COc1cc(ccc1/N=c/1c2ccccc2[nH]c2c1cc(cc2)C(=O)N)NS(=O)(=O)C

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

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

AuxInfo 1/1/N:21,22,1,2,3,6,4,8,7,5,9,10,13,17,11,12,15,16,14,18,19,20,25,24,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s4d9;s5;d6s11;s7d12;s8d10;s10d14;s11s12;s13;;;s14w19;s15s16;s20;s17;d20;;;s18s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.213,1.8702,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;4.3415,.5094,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.0807,2.3776,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0809,3.3828,0;2.6012,.5067,0;6.0818,.5022,0;2.813,3.3925,0;-2.1988,6.232,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.9475,.0016,0;-2.1847,4.2321,0;6.0824,1.5022,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.215,1.3702,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;4.3406,1.0094,0;.2004,4.3753,0;3.0605,3.8269,0;2.5654,2.9581,0;3.2474,3.145,0;-1.6988,6.2356,0;-2.6988,6.2285,0;-2.2024,6.732,0;2.6033,-2.0046,0;6.9471,-.4984,0;7.3806,.2513,0;-2.6159,3.979,0;

Duplicates CHEMBL106642_p0_t0;CHEMBL1204316_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	VMUWBRPSKWLVGH-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.8866
PSA	135.02
MR	120.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.68591
PM7_Total_Energy_ev	-5074.21818
PM7_Electronic_Energy_ev	-42902.1683
PM7_Dipole_Debye	10.00267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	414.85
PM7_COSMO_Volue_cubic_ang	493.38
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.8296605078581636
OPENEYE_Name	(9~{E})-9-[4-(methanesulfonamido)-2-methoxy-phenyl]imino-10~{H}-acridine-2-carboxamide
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3OC)NS(=O)(=O)C)c4cc(ccc4[nH]2)C(=O)N
Canonical_SMILES	COc1cc(ccc1/N=c/1c2ccccc2[nH]c2c1cc(cc2)C(=O)N)NS(=O)(=O)C
InChI	1/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,6,4,8,7,5,9,10,13,17,11,12,15,16,14,18,19,20,25,24,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s4d9;s5;d6s11;s7d12;s8d10;s10d14;s11s12;s13;;;s14w19;s15s16;s20;s17;d20;;;s18s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.213,1.8702,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;4.3415,.5094,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.0807,2.3776,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0809,3.3828,0;2.6012,.5067,0;6.0818,.5022,0;2.813,3.3925,0;-2.1988,6.232,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.9475,.0016,0;-2.1847,4.2321,0;6.0824,1.5022,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.215,1.3702,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;4.3406,1.0094,0;.2004,4.3753,0;3.0605,3.8269,0;2.5654,2.9581,0;3.2474,3.145,0;-1.6988,6.2356,0;-2.6988,6.2285,0;-2.2024,6.732,0;2.6033,-2.0046,0;6.9471,-.4984,0;7.3806,.2513,0;-2.6159,3.979,0;
Duplicates	CHEMBL106642_p0_t0;CHEMBL1204316_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t0.sdf