CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106197_t0 (6509)

Formula C₂₁H₁₈N₄O₄S

MW 422.46

InChIKey DYFVNRFDWYXZOO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

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 1.75

logP 6.3611

PSA 129.13

MR 119.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.89999

PM7_Total_Energy_ev -4920.90218

PM7_Electronic_Energy_ev -39998.22577

PM7_Dipole_Debye 5.66069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -2.352

PM7_COSMO_Area_square_ang 401.87

PM7_COSMO_Volue_cubic_ang 470.49

PM7_Electron_Affinity_ev 2.352

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 6.267

PM7_Global_Hardness_ev 3.1335

PM7_Global_Softness_ev 0.31913196106590075

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -0.783375

PM7_Electrophilicity_ev 4.80145368597415

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4C)NS(=O)(=O)C

Canonical_SMILES Cc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O)NS(=O)(=O)C

InChI 1/C21H18N4O4S/c1-13-11-14(24-30(2,28)29)7-10-18(13)23-21-16-5-3-4-6-19(16)22-20-12-15(25(26)27)8-9-17(20)21/h3-12,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N4O4S/c1-13-11-14(24-30(2,28)29)7-10-18(13)23-21-16-5-3-4-6-19(16)22-20-12-15(25(26)27)8-9-17(20)21/h3-12,24H,1-2H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,5,6,8,4,7,9,10,13,16,19,11,12,17,14,15,18,22,23,24,25,26,27,28,29,30/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;s9;d5s11;s10s12;s6d9;s7d13;s11d12;s8d10;s13;;s14d15;s17s18;s16;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6633,2.3782,0;.2086,1.8779,0;5.2154,.0028,0;.2002,3.883,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;5.2158,-1.0053,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-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;-1.096,2.1276,0;.2084,1.3779,0;5.6486,.2525,0;.1981,4.383,0;4.3417,-2.0068,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL106197_t0;CHEMBL106197_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.sdf

Formula	C₂₁H₁₈N₄O₄S
MW	422.46
InChIKey	DYFVNRFDWYXZOO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
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	1.75
logP	6.3611
PSA	129.13
MR	119.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.89999
PM7_Total_Energy_ev	-4920.90218
PM7_Electronic_Energy_ev	-39998.22577
PM7_Dipole_Debye	5.66069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-2.352
PM7_COSMO_Area_square_ang	401.87
PM7_COSMO_Volue_cubic_ang	470.49
PM7_Electron_Affinity_ev	2.352
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	6.267
PM7_Global_Hardness_ev	3.1335
PM7_Global_Softness_ev	0.31913196106590075
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-0.783375
PM7_Electrophilicity_ev	4.80145368597415
OPENEYE_Name	~{N}-[3-methyl-4-[(3-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4C)NS(=O)(=O)C
Canonical_SMILES	Cc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O)NS(=O)(=O)C
InChI	1/C21H18N4O4S/c1-13-11-14(24-30(2,28)29)7-10-18(13)23-21-16-5-3-4-6-19(16)22-20-12-15(25(26)27)8-9-17(20)21/h3-12,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N4O4S/c1-13-11-14(24-30(2,28)29)7-10-18(13)23-21-16-5-3-4-6-19(16)22-20-12-15(25(26)27)8-9-17(20)21/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,5,6,8,4,7,9,10,13,16,19,11,12,17,14,15,18,22,23,24,25,26,27,28,29,30/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;d3;s4;s9;d5s11;s10s12;s6d9;s7d13;s11d12;s8d10;s13;;s14d15;s17s18;s16;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;-.6633,2.3782,0;.2086,1.8779,0;5.2154,.0028,0;.2002,3.883,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;5.2158,-1.0053,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-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;-1.096,2.1276,0;.2084,1.3779,0;5.6486,.2525,0;.1981,4.383,0;4.3417,-2.0068,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL106197_t0;CHEMBL106197_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106197_t0.sdf