CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106344_p0_t1 (6670)

Formula C₂₂H₂₇N₆O₅S

MW 487.55

InChIKey IBNAPGSCYPCZRO-GDUQFXJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.53

logP 4.2853

PSA 171.47

MR 137.671

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.18352

PM7_Total_Energy_ev -5824.0382

PM7_Electronic_Energy_ev -52957.43467

PM7_Dipole_Debye 16.40819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.424

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 463.32

PM7_COSMO_Volue_cubic_ang 568.95

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 11.424

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 7.135737094723458

OPENEYE_Name [5-[2-[2,4-dinitro-5-(2-pyridylmethylamino)anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1ccnc(c1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2ccccn2)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3/p+1/fC22H27N6O5S/h26H/q+1

InChI_3D 1S/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,5,8,21,22,6,7,18,19,20,13,14,15,10,9,12,11,23,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2;d6;s6;d7s9;s7d10;d3;d4;d5;;;s13;s14;s15;;s21;d8s13;s9s18;s10s21;s11;s12;s16s17s19;d26;d26;d27;d27;s14s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.5388,1.7973,0;-3.5595,2.0069,0;1.7394,3.9976,0;3.4774,4.9977,0;-.8675,1.5027,0;2.6054,3.4976,0;1.7424,5.0028,0;3.4744,3.9925,0;2.6114,5.508,0;.8675,1.5027,0;-5.0377,2.6638,0;-3.4538,3.0028,0;-6.9244,3.864,0;-8.0218,2.972,0;1.735,2.0001,0;-6.0324,2.7666,0;-2.5877,3.5028,0;.0103,5.0028,0;-.8557,4.5028,0;0,2.0104,0;2.6025,2.4976,0;.8764,5.5028,0;4.3382,3.4887,0;2.6143,6.508,0;-7.0271,2.8693,0;5.2064,3.9849,0;4.3338,2.4887,0;1.7498,7.0105,0;3.4818,7.0054,0;-4.3719,3.4105,0;-1.7217,4.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7421,1.3405,0;-3.1878,1.6724,0;1.306,3.7483,0;3.9119,5.2452,0;-1.3012,1.7514,0;-6.427,3.8126,0;-7.4217,3.9154,0;-6.873,4.3614,0;-7.9705,3.4694,0;-8.0732,2.4747,0;-8.5192,3.0234,0;1.9837,1.5664,0;1.4863,2.4339,0;-5.981,3.2639,0;-6.0838,2.2692,0;-2.8377,3.9358,0;-2.3377,3.0698,0;-.2397,5.4358,0;.2603,4.5698,0;-.6057,4.0698,0;-1.1057,4.9358,0;3.0348,2.2463,0;.8764,6.0028,0;-7.0785,2.3719,0;

Duplicates CHEMBL106344_p0_t1;CHEMBL106344_p7_t0;CHEMBL106344_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.sdf

Formula	C₂₂H₂₇N₆O₅S
MW	487.55
InChIKey	IBNAPGSCYPCZRO-GDUQFXJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.53
logP	4.2853
PSA	171.47
MR	137.671
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.18352
PM7_Total_Energy_ev	-5824.0382
PM7_Electronic_Energy_ev	-52957.43467
PM7_Dipole_Debye	16.40819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.424
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	463.32
PM7_COSMO_Volue_cubic_ang	568.95
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	11.424
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	7.135737094723458
OPENEYE_Name	[5-[2-[2,4-dinitro-5-(2-pyridylmethylamino)anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1ccnc(c1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2ccccn2)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3/p+1/fC22H27N6O5S/h26H/q+1
InChI_3D	1S/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,5,8,21,22,6,7,18,19,20,13,14,15,10,9,12,11,23,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2;d6;s6;d7s9;s7d10;d3;d4;d5;;;s13;s14;s15;;s21;d8s13;s9s18;s10s21;s11;s12;s16s17s19;d26;d26;d27;d27;s14s15;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.5388,1.7973,0;-3.5595,2.0069,0;1.7394,3.9976,0;3.4774,4.9977,0;-.8675,1.5027,0;2.6054,3.4976,0;1.7424,5.0028,0;3.4744,3.9925,0;2.6114,5.508,0;.8675,1.5027,0;-5.0377,2.6638,0;-3.4538,3.0028,0;-6.9244,3.864,0;-8.0218,2.972,0;1.735,2.0001,0;-6.0324,2.7666,0;-2.5877,3.5028,0;.0103,5.0028,0;-.8557,4.5028,0;0,2.0104,0;2.6025,2.4976,0;.8764,5.5028,0;4.3382,3.4887,0;2.6143,6.508,0;-7.0271,2.8693,0;5.2064,3.9849,0;4.3338,2.4887,0;1.7498,7.0105,0;3.4818,7.0054,0;-4.3719,3.4105,0;-1.7217,4.0028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7421,1.3405,0;-3.1878,1.6724,0;1.306,3.7483,0;3.9119,5.2452,0;-1.3012,1.7514,0;-6.427,3.8126,0;-7.4217,3.9154,0;-6.873,4.3614,0;-7.9705,3.4694,0;-8.0732,2.4747,0;-8.5192,3.0234,0;1.9837,1.5664,0;1.4863,2.4339,0;-5.981,3.2639,0;-6.0838,2.2692,0;-2.8377,3.9358,0;-2.3377,3.0698,0;-.2397,5.4358,0;.2603,4.5698,0;-.6057,4.0698,0;-1.1057,4.9358,0;3.0348,2.2463,0;.8764,6.0028,0;-7.0785,2.3719,0;
Duplicates	CHEMBL106344_p0_t1;CHEMBL106344_p7_t0;CHEMBL106344_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106344_p0_t1.sdf