CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106782_p0_t0 (7187)

Formula C₁₉H₂₇N₅O₅S

MW 437.51

InChIKey JONYPUKQVRMTRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 5.3

PSA 165.06

MR 120.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.60543

PM7_Total_Energy_ev -5276.00432

PM7_Electronic_Energy_ev -44689.65175

PM7_Dipole_Debye 7.90886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 438.83

PM7_COSMO_Volue_cubic_ang 523.68

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.0648285852090034

OPENEYE_Name ~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-propyl-benzene-1,3-diamine

SMILES c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCC

Canonical_SMILES CCCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O

InChI 1/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3

InChI_3D 1S/C19H29N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3,(H,25,26)(H,27,28)

AuxInfo 1/0/N:11,12,13,16,1,2,17,18,19,3,4,14,15,9,10,5,6,7,8,20,21,22,23,24,25,27,26,28,29,30/E:(2,3)(25,26)(27,28)/CRV:23.5,24.5/rA:57nCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;;s18;s5s17;s6s18;s12s13s14;s7;s8;s23;s24;d23;d24;s9s10;s15s19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;1.0015,0,0;5.532,4.1395,0;7.439,4.7592,0;5.7412,5.1174,0;6.28,3.4681,0;6.6909,5.4307,0;7.2373,3.7745,0;-.3065,.9518,0;1.3133,.9518,0;2.1453,4.8539,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0959,5.1644,0;4.0465,5.4749,0;5.1193,2.1825,0;4.1678,1.8749,0;4.997,5.7854,0;6.0707,2.4902,0;-2.2089,1.5691,0;6.8959,6.4094,0;7.9815,3.1065,0;7.846,6.7213,0;7.7751,2.1281,0;6.1507,7.0763,0;8.9321,3.417,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0565,3.985,0;7.9138,4.9159,0;2.3006,4.3786,0;1.9901,5.3292,0;1.67,4.6987,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;2.9406,5.6397,0;3.2511,4.6891,0;3.8912,5.9502,0;4.2017,4.9996,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.1002,6.2746,0;6.4418,2.1551,0;

Duplicates CHEMBL106782_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.sdf

Formula	C₁₉H₂₇N₅O₅S
MW	437.51
InChIKey	JONYPUKQVRMTRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	5.3
PSA	165.06
MR	120.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.60543
PM7_Total_Energy_ev	-5276.00432
PM7_Electronic_Energy_ev	-44689.65175
PM7_Dipole_Debye	7.90886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	438.83
PM7_COSMO_Volue_cubic_ang	523.68
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.0648285852090034
OPENEYE_Name	~{N}3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-4,6-dinitro-~{N}1-propyl-benzene-1,3-diamine
SMILES	c1cc(oc1CN(C)C)CSCCNc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCC
Canonical_SMILES	CCCNc1cc(NCCSCc2ccc(o2)CN(C)C)c(cc1[N](=O)O)[N](=O)O
InChI	1/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3
InChI_3D	1S/C19H29N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3,(H,25,26)(H,27,28)
AuxInfo	1/0/N:11,12,13,16,1,2,17,18,19,3,4,14,15,9,10,5,6,7,8,20,21,22,23,24,25,27,26,28,29,30/E:(2,3)(25,26)(27,28)/CRV:23.5,24.5/rA:57nCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;s9;s10;s11;s16;;s18;s5s17;s6s18;s12s13s14;s7;s8;s23;s24;d23;d24;s9s10;s15s19;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;1.0015,0,0;5.532,4.1395,0;7.439,4.7592,0;5.7412,5.1174,0;6.28,3.4681,0;6.6909,5.4307,0;7.2373,3.7745,0;-.3065,.9518,0;1.3133,.9518,0;2.1453,4.8539,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0959,5.1644,0;4.0465,5.4749,0;5.1193,2.1825,0;4.1678,1.8749,0;4.997,5.7854,0;6.0707,2.4902,0;-2.2089,1.5691,0;6.8959,6.4094,0;7.9815,3.1065,0;7.846,6.7213,0;7.7751,2.1281,0;6.1507,7.0763,0;8.9321,3.417,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0565,3.985,0;7.9138,4.9159,0;2.3006,4.3786,0;1.9901,5.3292,0;1.67,4.6987,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;2.9406,5.6397,0;3.2511,4.6891,0;3.8912,5.9502,0;4.2017,4.9996,0;5.2731,1.7068,0;4.9654,2.6583,0;4.0139,2.3506,0;4.3216,1.3991,0;5.1002,6.2746,0;6.4418,2.1551,0;
Duplicates	CHEMBL106782_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106782_p0_t0.sdf