CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104334_p0_t1 (4494)

Formula C₂₁H₂₄N₇O₇S

MW 518.52

InChIKey FYRCWIJBSJSDHG-MONPHMRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.34

logP 4.8482

PSA 217.29

MR 142.244

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.56917

PM7_Total_Energy_ev -6434.12547

PM7_Electronic_Energy_ev -58917.50058

PM7_Dipole_Debye 21.61787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.625

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 462.72

PM7_COSMO_Volue_cubic_ang 581.1

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 11.625

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -7.7885

PM7_Electronigativity_ev 7.7885

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 7.9057385963769065

OPENEYE_Name [5-[2-[2,4-dinitro-5-[(3-nitro-2-pyridyl)amino]anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium

SMILES c1cc(c(nc1)Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C)N(=O)=O

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ncccc2N(=O)=O)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/p+1/fC21H24N7O7S/h24-25H/q+1

InChI_3D 1S/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,7,20,21,5,6,18,19,13,14,10,9,8,12,11,15,24,22,23,28,25,27,26,29,30,33,34,31,32,35,36/E:(1,2)(29,30)(31,32)(33,34)/F:m/E:m/CRV:26.5,27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2;d5;s5;d6s9;s6d10;d3;d4;d8;;;s13;s14;;s20;d7s15;s9s15;s10s20;s8;s11;s12;s16s17s18;d25;d25;d26;d26;d27;d27;s13s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s28;/rC:-.8675,.4975,0;;-5.4063,1.2998,0;-4.427,1.5094,0;.8719,3.5002,0;2.6099,4.5003,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;.8749,4.5054,0;2.6069,3.4951,0;1.7439,5.0105,0;-5.9052,2.1664,0;-4.3213,2.5054,0;.8675,1.5027,0;-7.9973,1.3771,0;-8.8893,2.4746,0;-6.8999,2.2691,0;-3.4552,3.0054,0;-.8572,4.5054,0;-1.7232,4.0054,0;0,2.0104,0;1.735,2.0001,0;.0089,5.0054,0;1.7328,-.0038,0;3.4707,2.9913,0;1.7468,6.0105,0;-7.8946,2.3718,0;2.5995,.495,0;1.7313,-1.0038,0;4.3389,3.4875,0;3.4663,1.9913,0;.8823,6.5131,0;2.6143,6.508,0;-5.2394,2.9131,0;-2.5892,3.5054,0;-1.3001,.2469,0;0,-.5,0;-5.6096,.843,0;-4.0553,1.1749,0;.4385,3.2508,0;3.0444,4.7477,0;-1.3012,1.7514,0;-7.5,1.3258,0;-8.4947,1.4285,0;-8.0487,.8798,0;-8.838,2.9719,0;-9.3867,2.5259,0;-8.9407,1.9772,0;-6.8485,2.7665,0;-6.9513,1.7718,0;-3.7052,3.4384,0;-3.2052,2.5724,0;-1.1072,4.9384,0;-.6072,4.0724,0;-1.4732,3.5724,0;-1.9732,4.4384,0;2.1673,1.7489,0;.0089,5.5054,0;-7.8433,2.8692,0;

Duplicates CHEMBL104334_p0_t1;CHEMBL104334_p7_t0;CHEMBL104334_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.sdf

Formula	C₂₁H₂₄N₇O₇S
MW	518.52
InChIKey	FYRCWIJBSJSDHG-MONPHMRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.34
logP	4.8482
PSA	217.29
MR	142.244
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.56917
PM7_Total_Energy_ev	-6434.12547
PM7_Electronic_Energy_ev	-58917.50058
PM7_Dipole_Debye	21.61787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.625
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	462.72
PM7_COSMO_Volue_cubic_ang	581.1
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	11.625
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-7.7885
PM7_Electronigativity_ev	7.7885
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	7.9057385963769065
OPENEYE_Name	[5-[2-[2,4-dinitro-5-[(3-nitro-2-pyridyl)amino]anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(c(nc1)Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C)N(=O)=O
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ncccc2N(=O)=O)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/p+1/fC21H24N7O7S/h24-25H/q+1
InChI_3D	1S/C21H23N7O7S/c1-25(2)12-14-5-6-15(35-14)13-36-9-8-22-16-10-17(20(28(33)34)11-19(16)27(31)32)24-21-18(26(29)30)4-3-7-23-21/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,7,20,21,5,6,18,19,13,14,10,9,8,12,11,15,24,22,23,28,25,27,26,29,30,33,34,31,32,35,36/E:(1,2)(29,30)(31,32)(33,34)/F:m/E:m/CRV:26.5,27.5,28.5/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;s2;d5;s5;d6s9;s6d10;d3;d4;d8;;;s13;s14;;s20;d7s15;s9s15;s10s20;s8;s11;s12;s16s17s18;d25;d25;d26;d26;d27;d27;s13s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s28;/rC:-.8675,.4975,0;;-5.4063,1.2998,0;-4.427,1.5094,0;.8719,3.5002,0;2.6099,4.5003,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;.8749,4.5054,0;2.6069,3.4951,0;1.7439,5.0105,0;-5.9052,2.1664,0;-4.3213,2.5054,0;.8675,1.5027,0;-7.9973,1.3771,0;-8.8893,2.4746,0;-6.8999,2.2691,0;-3.4552,3.0054,0;-.8572,4.5054,0;-1.7232,4.0054,0;0,2.0104,0;1.735,2.0001,0;.0089,5.0054,0;1.7328,-.0038,0;3.4707,2.9913,0;1.7468,6.0105,0;-7.8946,2.3718,0;2.5995,.495,0;1.7313,-1.0038,0;4.3389,3.4875,0;3.4663,1.9913,0;.8823,6.5131,0;2.6143,6.508,0;-5.2394,2.9131,0;-2.5892,3.5054,0;-1.3001,.2469,0;0,-.5,0;-5.6096,.843,0;-4.0553,1.1749,0;.4385,3.2508,0;3.0444,4.7477,0;-1.3012,1.7514,0;-7.5,1.3258,0;-8.4947,1.4285,0;-8.0487,.8798,0;-8.838,2.9719,0;-9.3867,2.5259,0;-8.9407,1.9772,0;-6.8485,2.7665,0;-6.9513,1.7718,0;-3.7052,3.4384,0;-3.2052,2.5724,0;-1.1072,4.9384,0;-.6072,4.0724,0;-1.4732,3.5724,0;-1.9732,4.4384,0;2.1673,1.7489,0;.0089,5.5054,0;-7.8433,2.8692,0;
Duplicates	CHEMBL104334_p0_t1;CHEMBL104334_p7_t0;CHEMBL104334_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104334_p0_t1.sdf