CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106464_t1 (6817)

Formula C₂₁H₁₆N₃O₅S

MW 422.43

InChIKey FURPCXISFHRILM-FTEWQYALNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 6.1471

PSA 133.49

MR 117.924

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.99199

PM7_Total_Energy_ev -5005.06093

PM7_Electronic_Energy_ev -38570.25732

PM7_Dipole_Debye 30.38173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.906

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 404.28

PM7_COSMO_Volue_cubic_ang 460.37

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 5.906

PM7_Energy_Gap_ev 5.191

PM7_Global_Hardness_ev 2.5955

PM7_Global_Softness_ev 0.38528221922558276

PM7_Chemical_Potential_ev -3.3105

PM7_Electronigativity_ev 3.3105

PM7_Back_Donation_Energy_ev -0.648875

PM7_Electrophilicity_ev 2.1112329512617993

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

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)/p-1/fC21H16N3O5S/h22H/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:24.5,30.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s17s18;s19;d24;d24;;;;s21d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;/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;

Duplicates CHEMBL106464_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.sdf

Formula	C₂₁H₁₆N₃O₅S
MW	422.43
InChIKey	FURPCXISFHRILM-FTEWQYALNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	6.1471
PSA	133.49
MR	117.924
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.99199
PM7_Total_Energy_ev	-5005.06093
PM7_Electronic_Energy_ev	-38570.25732
PM7_Dipole_Debye	30.38173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.906
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	404.28
PM7_COSMO_Volue_cubic_ang	460.37
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	5.906
PM7_Energy_Gap_ev	5.191
PM7_Global_Hardness_ev	2.5955
PM7_Global_Softness_ev	0.38528221922558276
PM7_Chemical_Potential_ev	-3.3105
PM7_Electronigativity_ev	3.3105
PM7_Back_Donation_Energy_ev	-0.648875
PM7_Electrophilicity_ev	2.1112329512617993
OPENEYE_Name	2-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethanesulfonate
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)/p-1/fC21H16N3O5S/h22H/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:24.5,30.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOOOO-SHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s17s18;s19;d24;d24;;;;s21d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;/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;
Duplicates	CHEMBL106464_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106464_t1.sdf