CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107356_t0 (7850)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey VNAQWBPJOGYTJU-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 5

Unbranched_Chain 2

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 2.15

logP 6.7512

PSA 129.13

MR 124.077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.50988

PM7_Total_Energy_ev -5070.84549

PM7_Electronic_Energy_ev -41856.65918

PM7_Dipole_Debye 11.19587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -2.278

PM7_COSMO_Area_square_ang 424

PM7_COSMO_Volue_cubic_ang 489.54

PM7_Electron_Affinity_ev 2.278

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 4.675386587692797

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CC)[N+](=O)[O-]

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O

InChI 1/C22H20N4O4S/c1-3-31(29,30)25-16-9-7-15(8-10-16)23-22-18-12-11-17(26(27)28)13-20(18)24-21-14(2)5-4-6-19(21)22/h4-13,25H,3H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21N4O4S/c1-3-31(29,30)25-16-9-7-15(8-10-16)23-22-18-12-11-17(26(27)28)13-20(18)24-21-14(2)5-4-6-19(21)22/h4-13,25H,3H2,1-2H3,(H,23,24)(H,27,28)

AuxInfo 1/1/N:21,20,22,1,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,15,18,24,23,25,26,27,28,29,30,31/E:(7,8)(9,10)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;s13;;s21;d14s15;s16s18;s17;s19;s26;d26;;;s22s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107356_t0;CHEMBL107356_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	VNAQWBPJOGYTJU-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	5
Unbranched_Chain	2
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	2.15
logP	6.7512
PSA	129.13
MR	124.077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.50988
PM7_Total_Energy_ev	-5070.84549
PM7_Electronic_Energy_ev	-41856.65918
PM7_Dipole_Debye	11.19587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-2.278
PM7_COSMO_Area_square_ang	424
PM7_COSMO_Volue_cubic_ang	489.54
PM7_Electron_Affinity_ev	2.278
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	4.675386587692797
OPENEYE_Name	~{N}-[4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CC)[N+](=O)[O-]
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O
InChI	1/C22H20N4O4S/c1-3-31(29,30)25-16-9-7-15(8-10-16)23-22-18-12-11-17(26(27)28)13-20(18)24-21-14(2)5-4-6-19(21)22/h4-13,25H,3H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21N4O4S/c1-3-31(29,30)25-16-9-7-15(8-10-16)23-22-18-12-11-17(26(27)28)13-20(18)24-21-14(2)5-4-6-19(21)22/h4-13,25H,3H2,1-2H3,(H,23,24)(H,27,28)
AuxInfo	1/1/N:21,20,22,1,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,15,18,24,23,25,26,27,28,29,30,31/E:(7,8)(9,10)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;s13;;s21;d14s15;s16s18;s17;s19;s26;d26;;;s22s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;.8676,-2.5033,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;9.7145,3.0979,0;10.2122,3.9653,0;10.397,3.2827,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107356_t0;CHEMBL107356_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107356_t0.sdf