CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106644_t0 (7027)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey CJGWBJODHMIYNW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 6.6695

PSA 129.13

MR 124.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.45485

PM7_Total_Energy_ev -5071.02886

PM7_Electronic_Energy_ev -42399.36725

PM7_Dipole_Debye 5.7322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -2.294

PM7_COSMO_Area_square_ang 419.5

PM7_COSMO_Volue_cubic_ang 489.6

PM7_Electron_Affinity_ev 2.294

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 6.251

PM7_Global_Hardness_ev 3.1255

PM7_Global_Softness_ev 0.3199488081906895

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -0.781375

PM7_Electrophilicity_ev 4.6986050631898895

OPENEYE_Name ~{N}-[3-methyl-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4C)NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES Cc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)C

InChI 1/C22H20N4O4S/c1-13-5-4-6-18-21(13)24-20-12-16(26(27)28)8-9-17(20)22(18)23-19-10-7-15(11-14(19)2)25-31(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N4O4S/c1-13-5-4-6-18-21(13)24-20-12-16(26(27)28)8-9-17(20)22(18)23-19-10-7-15(11-14(19)2)25-31(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)

AuxInfo 1/1/N:20,21,22,1,4,2,5,7,3,6,8,9,12,13,16,19,11,10,17,14,15,18,24,23,25,26,27,28,29,30,31/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8;s9s11;d10s12;s5d8;s6d13;s10d11;s7d9;s12;s13;;d14s15;s17s18;s16;s19;s26;d26;;;s22s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8537,3.1456,0;4.9845,2.6406,0;5.2154,.0028,0;4.9822,4.6458,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.113,4.1409,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;3.2471,4.6411,0;8.4475,3.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9873,2.1407,0;5.6486,.2525,0;4.9815,5.1458,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;2.997,4.2082,0;3.4972,5.0741,0;2.8141,4.8912,0;8.1987,3.2189,0;8.6963,4.0862,0;8.8812,3.4037,0;2.1628,2.5055,0;6.7114,5.1479,0;

Duplicates CHEMBL106644_t0;CHEMBL106644_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	CJGWBJODHMIYNW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	6.6695
PSA	129.13
MR	124.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.45485
PM7_Total_Energy_ev	-5071.02886
PM7_Electronic_Energy_ev	-42399.36725
PM7_Dipole_Debye	5.7322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-2.294
PM7_COSMO_Area_square_ang	419.5
PM7_COSMO_Volue_cubic_ang	489.6
PM7_Electron_Affinity_ev	2.294
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	6.251
PM7_Global_Hardness_ev	3.1255
PM7_Global_Softness_ev	0.3199488081906895
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-0.781375
PM7_Electrophilicity_ev	4.6986050631898895
OPENEYE_Name	~{N}-[3-methyl-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4C)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	Cc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)C
InChI	1/C22H20N4O4S/c1-13-5-4-6-18-21(13)24-20-12-16(26(27)28)8-9-17(20)22(18)23-19-10-7-15(11-14(19)2)25-31(3,29)30/h4-12,25H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N4O4S/c1-13-5-4-6-18-21(13)24-20-12-16(26(27)28)8-9-17(20)22(18)23-19-10-7-15(11-14(19)2)25-31(3,29)30/h4-12,25H,1-3H3,(H,23,24)(H,27,28)
AuxInfo	1/1/N:20,21,22,1,4,2,5,7,3,6,8,9,12,13,16,19,11,10,17,14,15,18,24,23,25,26,27,28,29,30,31/E:(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;;s2;s3;d4;s8;s9s11;d10s12;s5d8;s6d13;s10d11;s7d9;s12;s13;;d14s15;s17s18;s16;s19;s26;d26;;;s22s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8537,3.1456,0;4.9845,2.6406,0;5.2154,.0028,0;4.9822,4.6458,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.113,4.1409,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;3.2471,4.6411,0;8.4475,3.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9873,2.1407,0;5.6486,.2525,0;4.9815,5.1458,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;2.997,4.2082,0;3.4972,5.0741,0;2.8141,4.8912,0;8.1987,3.2189,0;8.6963,4.0862,0;8.8812,3.4037,0;2.1628,2.5055,0;6.7114,5.1479,0;
Duplicates	CHEMBL106644_t0;CHEMBL106644_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106644_t0.sdf