CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108099_t0 (8660)

Formula C₂₁H₁₈N₄O₄S

MW 422.46

InChIKey MJODUKJPUXPVAU-QWOVJGMINA-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 20.93796

PM7_Total_Energy_ev -4920.97388

PM7_Electronic_Energy_ev -39550.52797

PM7_Dipole_Debye 10.15098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -2.291

PM7_COSMO_Area_square_ang 405.45

PM7_COSMO_Volue_cubic_ang 468.16

PM7_Electron_Affinity_ev 2.291

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 6.342

PM7_Global_Hardness_ev 3.171

PM7_Global_Softness_ev 0.315357931251971

PM7_Chemical_Potential_ev -5.462

PM7_Electronigativity_ev 5.462

PM7_Back_Donation_Energy_ev -0.79275

PM7_Electrophilicity_ev 4.704106590980763

OPENEYE_Name ~{N}-[4-[(3-methyl-6-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C)C

Canonical_SMILES Cc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)[N](=O)O

InChI 1/C21H18N4O4S/c1-13-3-9-17-19(11-13)23-20-12-16(25(26)27)8-10-18(20)21(17)22-14-4-6-15(7-5-14)24-30(2,28)29/h3-12,24H,1-2H3,(H,22,23)/f/h22H

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

AuxInfo 1/1/N:20,21,3,4,5,6,7,8,1,2,9,10,13,16,17,19,11,12,14,15,18,23,22,24,25,26,27,28,29,30/E:(4,5)(6,7)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s3d9;s9d11;s10s12;s4d5;s6d7;s11d12;s8d10;s13;;s14d15;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8653,-1.507,0;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;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL108099_t0;CHEMBL108099_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.sdf

Formula	C₂₁H₁₈N₄O₄S
MW	422.46
InChIKey	MJODUKJPUXPVAU-QWOVJGMINA-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	20.93796
PM7_Total_Energy_ev	-4920.97388
PM7_Electronic_Energy_ev	-39550.52797
PM7_Dipole_Debye	10.15098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-2.291
PM7_COSMO_Area_square_ang	405.45
PM7_COSMO_Volue_cubic_ang	468.16
PM7_Electron_Affinity_ev	2.291
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	6.342
PM7_Global_Hardness_ev	3.171
PM7_Global_Softness_ev	0.315357931251971
PM7_Chemical_Potential_ev	-5.462
PM7_Electronigativity_ev	5.462
PM7_Back_Donation_Energy_ev	-0.79275
PM7_Electrophilicity_ev	4.704106590980763
OPENEYE_Name	~{N}-[4-[(3-methyl-6-nitro-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C)C
Canonical_SMILES	Cc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)[N](=O)O
InChI	1/C21H18N4O4S/c1-13-3-9-17-19(11-13)23-20-12-16(25(26)27)8-10-18(20)21(17)22-14-4-6-15(7-5-14)24-30(2,28)29/h3-12,24H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N4O4S/c1-13-3-9-17-19(11-13)23-20-12-16(25(26)27)8-10-18(20)21(17)22-14-4-6-15(7-5-14)24-30(2,28)29/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,3,4,5,6,7,8,1,2,9,10,13,16,17,19,11,12,14,15,18,23,22,24,25,26,27,28,29,30/E:(4,5)(6,7)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s3d9;s9d11;s10s12;s4d5;s6d7;s11d12;s8d10;s13;;s14d15;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8653,-1.507,0;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;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL108099_t0;CHEMBL108099_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108099_t0.sdf