CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187480_s0_t1 (2529399)

Formula C₂₉H₃₂N₃O₆S

MW 550.65

InChIKey JNUCMYZIDALQKG-RAPBNCAWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 6.9022

PSA 169.91

MR 151.517

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.89784

PM7_Total_Energy_ev -6501.95241

PM7_Electronic_Energy_ev -60975.83576

PM7_Dipole_Debye 29.41368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.322

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 555.03

PM7_COSMO_Volue_cubic_ang 642.32

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 5.322

PM7_Energy_Gap_ev 5.271

PM7_Global_Hardness_ev 2.6355

PM7_Global_Softness_ev 0.3794346423828496

PM7_Chemical_Potential_ev -2.6865

PM7_Electronigativity_ev 2.6865

PM7_Back_Donation_Energy_ev -0.658875

PM7_Electrophilicity_ev 1.3692434547524188

OPENEYE_Name (4~{a}~{R},9~{b}~{R})-2-acetyl-6-[2-[(~{E})-[(1~{E},3~{R})-3,7-dimethylocta-1,6-dienyl]azo]thiazol-4-yl]-7,9-dihydroxy-8,9~{b}-dimethyl-1-oxo-4,4~{a}-dihydrodibenzofuran-3-olate

SMILES c1c(nc(s1)N=NC=CC(C)CCC=C(C)C)c2c3c(c(c(c2O)C)O)C4(C(O3)CC(=C(C4=O)C(=O)C)[O-])C

Canonical_SMILES C[C@H](CCC=C(C)C)/C=C/N=N/c1scc(n1)c1c(O)c(C)c(c2c1O[C@H]1[C@]2(C)C(=O)C(=C(C1)O)C(=O)C)O

InChI 1/C29H33N3O6S/c1-14(2)8-7-9-15(3)10-11-30-32-28-31-18(13-39-28)22-24(35)16(4)25(36)23-26(22)38-20-12-19(34)21(17(5)33)27(37)29(20,23)6/h8,10-11,13,15,20,34-36H,7,9,12H2,1-6H3/p-1/fC29H32N3O6S/h34h/q-1

InChI_3D 1S/C29H33N3O6S/c1-14(2)8-7-9-15(3)10-11-30-32-28-31-18(13-39-28)22-24(35)16(4)25(36)23-26(22)38-20-12-19(34)21(17(5)33)27(37)29(20,23)6/h8,10-11,13,15,20,34-36H,7,9,12H2,1-6H3/b11-10+,32-30+/t15-,20-,29+/m1/s1

AuxInfo 1/1/N:22,23,25,20,21,24,26,15,28,27,16,10,1,18,29,4,17,8,12,13,11,2,3,6,7,5,14,9,19,31,30,32,34,38,36,37,33,35,39/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;d1s2;;;;s10d11;s10;s11;;;s11;d15;s3s13s14;s4;s17;s18;s18;s19;;s15;w16;s26;s25s27s28;s8d9;s16;s9w31;d14;d17;s5s13;s6;s7;s12;s1s9;s1;s10;s10;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s28;s29;s36;s37;/rC:-.3065,.9519,0;-.5889,-.8082,0;-2.1778,-1.5135,0;-.7735,-2.5396,0;-1.5839,-.7009,0;-.1797,-1.727,0;-1.7765,-2.4335,0;;1.3131,.9519,0;-4.0002,.3206,0;-4.8773,-1.2014,0;-4.8778,-.1888,0;-3.1279,-.1881,0;-3.9995,-1.7046,0;4.7287,3.3893,0;3.9583,.8973,0;-5.7425,-1.7029,0;3.7509,3.5985,0;-3.1276,-1.2007,0;-.3684,-3.4539,0;-6.6094,-1.2045,0;3.4431,4.55,0;3.0808,2.8563,0;-3.0249,-2.1955,0;5.9598,-.4165,0;5.0365,2.4379,0;4.7005,.2272,0;5.3443,1.4864,0;5.652,.5349,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;-3.9977,-2.7046,0;-5.7407,-2.7029,0;-2.1652,.1172,0;.8147,-1.8328,0;-2.811,-3.8449,0;-5.7445,.31,0;.5007,1.5426,0;-.7821,1.1062,0;-3.678,.7029,0;-4.3217,.7036,0;-3.5615,-.4372,0;5.0638,3.7605,0;4.0629,1.3862,0;-.8255,-3.6565,0;.0887,-3.2513,0;-.1658,-3.911,0;-6.3601,-.771,0;-6.8586,-1.6379,0;-7.0428,-.9552,0;3.9189,4.7039,0;2.9674,4.3961,0;3.2892,5.0257,0;2.7096,3.1913,0;3.4519,2.5212,0;2.7457,2.4852,0;-3.5222,-2.2468,0;-2.5275,-2.1441,0;-2.9735,-2.6928,0;6.4355,-.2627,0;5.484,-.5704,0;6.1136,-.8923,0;5.5122,2.5917,0;4.5608,2.284,0;4.5959,-.2618,0;5.82,1.6403,0;4.8685,1.3325,0;6.1277,.6888,0;1.0174,-2.2899,0;-2.6095,-4.3026,0;

Duplicates CHEMBL5187480_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.sdf

Formula	C₂₉H₃₂N₃O₆S
MW	550.65
InChIKey	JNUCMYZIDALQKG-RAPBNCAWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	6.9022
PSA	169.91
MR	151.517
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.89784
PM7_Total_Energy_ev	-6501.95241
PM7_Electronic_Energy_ev	-60975.83576
PM7_Dipole_Debye	29.41368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.322
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	555.03
PM7_COSMO_Volue_cubic_ang	642.32
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	5.322
PM7_Energy_Gap_ev	5.271
PM7_Global_Hardness_ev	2.6355
PM7_Global_Softness_ev	0.3794346423828496
PM7_Chemical_Potential_ev	-2.6865
PM7_Electronigativity_ev	2.6865
PM7_Back_Donation_Energy_ev	-0.658875
PM7_Electrophilicity_ev	1.3692434547524188
OPENEYE_Name	(4~{a}~{R},9~{b}~{R})-2-acetyl-6-[2-[(~{E})-[(1~{E},3~{R})-3,7-dimethylocta-1,6-dienyl]azo]thiazol-4-yl]-7,9-dihydroxy-8,9~{b}-dimethyl-1-oxo-4,4~{a}-dihydrodibenzofuran-3-olate
SMILES	c1c(nc(s1)N=NC=CC(C)CCC=C(C)C)c2c3c(c(c(c2O)C)O)C4(C(O3)CC(=C(C4=O)C(=O)C)[O-])C
Canonical_SMILES	C[C@H](CCC=C(C)C)/C=C/N=N/c1scc(n1)c1c(O)c(C)c(c2c1O[C@H]1[C@]2(C)C(=O)C(=C(C1)O)C(=O)C)O
InChI	1/C29H33N3O6S/c1-14(2)8-7-9-15(3)10-11-30-32-28-31-18(13-39-28)22-24(35)16(4)25(36)23-26(22)38-20-12-19(34)21(17(5)33)27(37)29(20,23)6/h8,10-11,13,15,20,34-36H,7,9,12H2,1-6H3/p-1/fC29H32N3O6S/h34h/q-1
InChI_3D	1S/C29H33N3O6S/c1-14(2)8-7-9-15(3)10-11-30-32-28-31-18(13-39-28)22-24(35)16(4)25(36)23-26(22)38-20-12-19(34)21(17(5)33)27(37)29(20,23)6/h8,10-11,13,15,20,34-36H,7,9,12H2,1-6H3/b11-10+,32-30+/t15-,20-,29+/m1/s1
AuxInfo	1/1/N:22,23,25,20,21,24,26,15,28,27,16,10,1,18,29,4,17,8,12,13,11,2,3,6,7,5,14,9,19,31,30,32,34,38,36,37,33,35,39/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;d1s2;;;;s10d11;s10;s11;;;s11;d15;s3s13s14;s4;s17;s18;s18;s19;;s15;w16;s26;s25s27s28;s8d9;s16;s9w31;d14;d17;s5s13;s6;s7;s12;s1s9;s1;s10;s10;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s28;s29;s36;s37;/rC:-.3065,.9519,0;-.5889,-.8082,0;-2.1778,-1.5135,0;-.7735,-2.5396,0;-1.5839,-.7009,0;-.1797,-1.727,0;-1.7765,-2.4335,0;;1.3131,.9519,0;-4.0002,.3206,0;-4.8773,-1.2014,0;-4.8778,-.1888,0;-3.1279,-.1881,0;-3.9995,-1.7046,0;4.7287,3.3893,0;3.9583,.8973,0;-5.7425,-1.7029,0;3.7509,3.5985,0;-3.1276,-1.2007,0;-.3684,-3.4539,0;-6.6094,-1.2045,0;3.4431,4.55,0;3.0808,2.8563,0;-3.0249,-2.1955,0;5.9598,-.4165,0;5.0365,2.4379,0;4.7005,.2272,0;5.3443,1.4864,0;5.652,.5349,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;-3.9977,-2.7046,0;-5.7407,-2.7029,0;-2.1652,.1172,0;.8147,-1.8328,0;-2.811,-3.8449,0;-5.7445,.31,0;.5007,1.5426,0;-.7821,1.1062,0;-3.678,.7029,0;-4.3217,.7036,0;-3.5615,-.4372,0;5.0638,3.7605,0;4.0629,1.3862,0;-.8255,-3.6565,0;.0887,-3.2513,0;-.1658,-3.911,0;-6.3601,-.771,0;-6.8586,-1.6379,0;-7.0428,-.9552,0;3.9189,4.7039,0;2.9674,4.3961,0;3.2892,5.0257,0;2.7096,3.1913,0;3.4519,2.5212,0;2.7457,2.4852,0;-3.5222,-2.2468,0;-2.5275,-2.1441,0;-2.9735,-2.6928,0;6.4355,-.2627,0;5.484,-.5704,0;6.1136,-.8923,0;5.5122,2.5917,0;4.5608,2.284,0;4.5959,-.2618,0;5.82,1.6403,0;4.8685,1.3325,0;6.1277,.6888,0;1.0174,-2.2899,0;-2.6095,-4.3026,0;
Duplicates	CHEMBL5187480_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t1.sdf