CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107673_p0_t1 (8200)

Formula C₂₂H₂₇N₆O₅S

MW 487.55

InChIKey NMIVJPRSJCLQCG-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 3.59

logP 4.2853

PSA 171.47

MR 137.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.79272

PM7_Total_Energy_ev -5824.01128

PM7_Electronic_Energy_ev -52930.83899

PM7_Dipole_Debye 18.49394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.451

PM7_LUMO_Energy_ev -3.573

PM7_COSMO_Area_square_ang 463.23

PM7_COSMO_Volue_cubic_ang 571.21

PM7_Electron_Affinity_ev 3.573

PM7_Ionization_Energy_ev 11.451

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -7.512

PM7_Electronigativity_ev 7.512

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 7.163003808073115

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

SMILES c1cc(cnc1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2cccnc2)c(cc1N(=O)=O)N(=O)=O)C

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

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

AuxInfo 1/1/N:16,17,1,2,3,4,7,21,22,5,6,8,18,19,20,9,14,15,11,10,13,12,23,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;;s2d8;d5;s5;d6s10;s6d11;d3;d4;;;s9;s14;s15;;s21;d7s8;s10s18;s11s21;s12;s13;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;;10.3862,-.9199,0;9.4072,-1.131,0;4.1113,-3.1297,0;2.3749,-4.1324,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.2445,-2.631,0;4.1099,-4.1349,0;2.3763,-3.1272,0;3.2416,-4.6413,0;10.8864,-1.7857,0;9.303,-2.1271,0;12.9774,-.9933,0;13.871,-2.0894,0;2.3818,-.3797,0;11.8813,-1.887,0;8.4377,-2.6284,0;5.8419,-4.1323,0;6.7072,-3.631,0;0,2.0104,0;3.2471,-.881,0;4.9766,-4.6336,0;1.5117,-2.6247,0;3.2402,-5.6413,0;12.8761,-1.9882,0;.6443,-3.1222,0;1.5146,-1.6247,0;4.1055,-6.1426,0;2.3734,-6.1401,0;10.2218,-2.5334,0;7.5725,-3.1297,0;-1.3001,.2469,0;0,-.5,0;10.5889,-.4628,0;9.0351,-.797,0;4.5443,-2.8797,0;1.9407,-4.3805,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.4799,-.9427,0;13.4748,-1.044,0;13.028,-.4959,0;13.9216,-1.592,0;13.8204,-2.5869,0;14.3684,-2.1401,0;2.6324,.053,0;2.1311,-.8123,0;11.9319,-1.3895,0;11.8307,-2.3844,0;8.6884,-3.0611,0;8.1871,-2.1958,0;6.0926,-4.5649,0;5.5913,-3.6997,0;6.4565,-3.1984,0;6.9578,-4.0636,0;3.6804,-.6316,0;4.9774,-5.1336,0;12.8255,-2.4856,0;

Duplicates CHEMBL107673_p0_t1;CHEMBL107673_p7_t0;CHEMBL107673_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.sdf

Formula	C₂₂H₂₇N₆O₅S
MW	487.55
InChIKey	NMIVJPRSJCLQCG-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	3.59
logP	4.2853
PSA	171.47
MR	137.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.79272
PM7_Total_Energy_ev	-5824.01128
PM7_Electronic_Energy_ev	-52930.83899
PM7_Dipole_Debye	18.49394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.451
PM7_LUMO_Energy_ev	-3.573
PM7_COSMO_Area_square_ang	463.23
PM7_COSMO_Volue_cubic_ang	571.21
PM7_Electron_Affinity_ev	3.573
PM7_Ionization_Energy_ev	11.451
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-7.512
PM7_Electronigativity_ev	7.512
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	7.163003808073115
OPENEYE_Name	[5-[2-[2,4-dinitro-5-(3-pyridylmethylamino)anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium
SMILES	c1cc(cnc1)CNc2cc(c(cc2N(=O)=O)N(=O)=O)NCCSCc3ccc(o3)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1ccc(o1)CSCCNc1cc(NCc2cccnc2)c(cc1N(=O)=O)N(=O)=O)C
InChI	1/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3/p+1/fC22H27N6O5S/h26H/q+1
InChI_3D	1S/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,7,21,22,5,6,8,18,19,20,9,14,15,11,10,13,12,23,25,24,28,27,26,31,32,29,30,33,34/E:(1,2)(29,30)(31,32)/F:m/E:m/CRV:27.5,28.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1;;s2d8;d5;s5;d6s10;s6d11;d3;d4;;;s9;s14;s15;;s21;d7s8;s10s18;s11s21;s12;s13;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;;10.3862,-.9199,0;9.4072,-1.131,0;4.1113,-3.1297,0;2.3749,-4.1324,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.2445,-2.631,0;4.1099,-4.1349,0;2.3763,-3.1272,0;3.2416,-4.6413,0;10.8864,-1.7857,0;9.303,-2.1271,0;12.9774,-.9933,0;13.871,-2.0894,0;2.3818,-.3797,0;11.8813,-1.887,0;8.4377,-2.6284,0;5.8419,-4.1323,0;6.7072,-3.631,0;0,2.0104,0;3.2471,-.881,0;4.9766,-4.6336,0;1.5117,-2.6247,0;3.2402,-5.6413,0;12.8761,-1.9882,0;.6443,-3.1222,0;1.5146,-1.6247,0;4.1055,-6.1426,0;2.3734,-6.1401,0;10.2218,-2.5334,0;7.5725,-3.1297,0;-1.3001,.2469,0;0,-.5,0;10.5889,-.4628,0;9.0351,-.797,0;4.5443,-2.8797,0;1.9407,-4.3805,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.4799,-.9427,0;13.4748,-1.044,0;13.028,-.4959,0;13.9216,-1.592,0;13.8204,-2.5869,0;14.3684,-2.1401,0;2.6324,.053,0;2.1311,-.8123,0;11.9319,-1.3895,0;11.8307,-2.3844,0;8.6884,-3.0611,0;8.1871,-2.1958,0;6.0926,-4.5649,0;5.5913,-3.6997,0;6.4565,-3.1984,0;6.9578,-4.0636,0;3.6804,-.6316,0;4.9774,-5.1336,0;12.8255,-2.4856,0;
Duplicates	CHEMBL107673_p0_t1;CHEMBL107673_p7_t0;CHEMBL107673_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107673_p0_t1.sdf