CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107305_t0 (7788)

Formula C₂₁H₁₈N₄O₄S

MW 422.46

InChIKey IAMABCFECWTWFX-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 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 1.85

logP 6.4428

PSA 129.13

MR 119.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.01815

PM7_Total_Energy_ev -4920.71626

PM7_Electronic_Energy_ev -39452.90297

PM7_Dipole_Debye 11.61352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -2.337

PM7_COSMO_Area_square_ang 406.65

PM7_COSMO_Volue_cubic_ang 464.67

PM7_Electron_Affinity_ev 2.337

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 4.779140590288797

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C21H18N4O4S/c1-2-30(28,29)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-13-16(25(26)27)11-12-18(20)21/h3-13,24H,2H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19N4O4S/c1-2-30(28,29)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-13-16(25(26)27)11-12-18(20)21/h3-13,24H,2H2,1H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,23,22,24,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s14d15;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;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;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;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;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 CHEMBL107305_t0;CHEMBL107305_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.sdf

Formula	C₂₁H₁₈N₄O₄S
MW	422.46
InChIKey	IAMABCFECWTWFX-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	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	1.85
logP	6.4428
PSA	129.13
MR	119.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.01815
PM7_Total_Energy_ev	-4920.71626
PM7_Electronic_Energy_ev	-39452.90297
PM7_Dipole_Debye	11.61352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-2.337
PM7_COSMO_Area_square_ang	406.65
PM7_COSMO_Volue_cubic_ang	464.67
PM7_Electron_Affinity_ev	2.337
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	4.779140590288797
OPENEYE_Name	~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C21H18N4O4S/c1-2-30(28,29)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-13-16(25(26)27)11-12-18(20)21/h3-13,24H,2H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N4O4S/c1-2-30(28,29)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-13-16(25(26)27)11-12-18(20)21/h3-13,24H,2H2,1H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,18,23,22,24,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s14d15;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;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;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;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;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	CHEMBL107305_t0;CHEMBL107305_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107305_t0.sdf