CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108163_p0_t1 (8730)

Formula C₂₂H₂₆N₅O₅S

MW 472.54

InChIKey GXKOKBLWYHLOTL-OUNPHLGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.0218

PSA 158.58

MR 135.627

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.99774

PM7_Total_Energy_ev -5623.80763

PM7_Electronic_Energy_ev -52910.00632

PM7_Dipole_Debye 20.22197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.329

PM7_LUMO_Energy_ev -4.284

PM7_COSMO_Area_square_ang 417.76

PM7_COSMO_Volue_cubic_ang 554.74

PM7_Electron_Affinity_ev 4.284

PM7_Ionization_Energy_ev 11.329

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -7.8065

PM7_Electronigativity_ev 7.8065

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 8.650311178140525

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

SMILES c1ccc(cc1)Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ccccc2)c(cc1N(=O)=O)N(=O)=O)C

InChI 1/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3/p+1/fC22H26N5O5S/h25H/q+1

InChI_3D 1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,21,22,8,9,19,20,10,15,16,12,11,14,13,24,23,27,26,25,30,31,28,29,32,33/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s15;s16;;s21;s10s11;s12s21;s13;s14;s17s18s19;d25;d25;d26;d26;s15s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;/rC:3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;5.244,-2.3242,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;5.6131,-2.6615,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.1754,2.9791,0;-2.0546,2.0446,0;

Duplicates CHEMBL108163_p0_t1;CHEMBL108163_p7_t0;CHEMBL108163_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.sdf

Formula	C₂₂H₂₆N₅O₅S
MW	472.54
InChIKey	GXKOKBLWYHLOTL-OUNPHLGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.0218
PSA	158.58
MR	135.627
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.99774
PM7_Total_Energy_ev	-5623.80763
PM7_Electronic_Energy_ev	-52910.00632
PM7_Dipole_Debye	20.22197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.329
PM7_LUMO_Energy_ev	-4.284
PM7_COSMO_Area_square_ang	417.76
PM7_COSMO_Volue_cubic_ang	554.74
PM7_Electron_Affinity_ev	4.284
PM7_Ionization_Energy_ev	11.329
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-7.8065
PM7_Electronigativity_ev	7.8065
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	8.650311178140525
OPENEYE_Name	[5-[2-(5-anilino-2,4-dinitro-anilino)ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)Nc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(Nc2ccccc2)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3/p+1/fC22H26N5O5S/h25H/q+1
InChI_3D	1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,21,22,8,9,19,20,10,15,16,12,11,14,13,24,23,27,26,25,30,31,28,29,32,33/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d4s5;d8;s8;d9s11;s9d12;d6;d7;;;s15;s16;;s21;s10s11;s12s21;s13;s14;s17s18s19;d25;d25;d26;d26;s15s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;/rC:3.5483,-1.9562,0;3.7577,-.9783,0;4.2866,-2.6307,0;4.715,-.6718,0;5.244,-2.3242,0;;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;5.463,-1.3433,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;3.0721,-2.1086,0;3.3871,-.6427,0;4.1798,-3.1192,0;4.8197,-.1829,0;5.6131,-2.6615,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.1754,2.9791,0;-2.0546,2.0446,0;
Duplicates	CHEMBL108163_p0_t1;CHEMBL108163_p7_t0;CHEMBL108163_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108163_p0_t1.sdf