CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106464_t0 (6816)

Formula C₂₁H₁₇N₃O₅S

MW 423.44

InChIKey FURPCXISFHRILM-AWHHBVKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 6.0385

PSA 137.33

MR 116.343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.77093

PM7_Total_Energy_ev -5016.64136

PM7_Electronic_Energy_ev -38909.29844

PM7_Dipole_Debye 6.01896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -2.341

PM7_COSMO_Area_square_ang 408.62

PM7_COSMO_Volue_cubic_ang 463

PM7_Electron_Affinity_ev 2.341

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 6.438

PM7_Global_Hardness_ev 3.219

PM7_Global_Softness_ev 0.31065548306927615

PM7_Chemical_Potential_ev -5.56

PM7_Electronigativity_ev 5.56

PM7_Back_Donation_Energy_ev -0.80475

PM7_Electrophilicity_ev 4.801739670705188

OPENEYE_Name 2-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonic acid

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

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)CCS(=O)(=O)O)cccc1

InChI 1/C21H17N3O5S/c25-24(26)16-9-10-18-20(13-16)23-19-4-2-1-3-17(19)21(18)22-15-7-5-14(6-8-15)11-12-30(27,28)29/h1-10,13H,11-12H2,(H,22,23)(H,27,28,29)/f/h22,27H

InChI_3D 1S/C21H18N3O5S/c25-24(26)16-9-10-18-20(13-16)23-19-4-2-1-3-17(19)21(18)22-15-7-5-14(6-8-15)11-12-30(27,28)29/h1-10,13H,11-12H2,(H,22,23)(H,25,26)(H,27,28,29)

AuxInfo 1/1/N:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,22,24,25,26,27,28,29,30/E:(5,6)(7,8)(25,26)(27,28,29)/F:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,22,24,25,26,29,27,28,30/E:(5,6)(7,8)(25,26)(28,29)/CRV:24.5,30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s17s18;s19;s24;d24;;;;s21d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.9398,6.5172,0;8.9445,4.7878,0;9.3068,6.1548,0;8.4421,5.6525,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;9.3055,6.6548,0;

Duplicates CHEMBL106464_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.sdf

Formula	C₂₁H₁₇N₃O₅S
MW	423.44
InChIKey	FURPCXISFHRILM-AWHHBVKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	6.0385
PSA	137.33
MR	116.343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.77093
PM7_Total_Energy_ev	-5016.64136
PM7_Electronic_Energy_ev	-38909.29844
PM7_Dipole_Debye	6.01896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-2.341
PM7_COSMO_Area_square_ang	408.62
PM7_COSMO_Volue_cubic_ang	463
PM7_Electron_Affinity_ev	2.341
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	6.438
PM7_Global_Hardness_ev	3.219
PM7_Global_Softness_ev	0.31065548306927615
PM7_Chemical_Potential_ev	-5.56
PM7_Electronigativity_ev	5.56
PM7_Back_Donation_Energy_ev	-0.80475
PM7_Electrophilicity_ev	4.801739670705188
OPENEYE_Name	2-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCS(=O)(=O)O
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)CCS(=O)(=O)O)cccc1
InChI	1/C21H17N3O5S/c25-24(26)16-9-10-18-20(13-16)23-19-4-2-1-3-17(19)21(18)22-15-7-5-14(6-8-15)11-12-30(27,28)29/h1-10,13H,11-12H2,(H,22,23)(H,27,28,29)/f/h22,27H
InChI_3D	1S/C21H18N3O5S/c25-24(26)16-9-10-18-20(13-16)23-19-4-2-1-3-17(19)21(18)22-15-7-5-14(6-8-15)11-12-30(27,28)29/h1-10,13H,11-12H2,(H,22,23)(H,25,26)(H,27,28,29)
AuxInfo	1/1/N:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,22,24,25,26,27,28,29,30/E:(5,6)(7,8)(25,26)(27,28,29)/F:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,22,24,25,26,29,27,28,30/E:(5,6)(7,8)(25,26)(28,29)/CRV:24.5,30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s17s18;s19;s24;d24;;;;s21d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.9398,6.5172,0;8.9445,4.7878,0;9.3068,6.1548,0;8.4421,5.6525,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;9.3055,6.6548,0;
Duplicates	CHEMBL106464_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t0.sdf