CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187480_s0_t0 (2529398)

Formula C₂₉H₃₃N₃O₆S

MW 551.66

InChIKey QBQXWRMQBGVMLB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 6.2908

PSA 169.58

MR 154.128

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.32389

PM7_Total_Energy_ev -6512.50889

PM7_Electronic_Energy_ev -68287.75112

PM7_Dipole_Debye 6.42267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 484.91

PM7_COSMO_Volue_cubic_ang 663.95

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.2482951185495117

OPENEYE_Name (9~{b}~{R})-2-acetyl-6-[2-[(2~{E})-2-[(3~{R})-3,7-dimethyloct-6-enylidene]hydrazino]thiazol-4-yl]-3,7,9-trihydroxy-8,9~{b}-dimethyl-dibenzofuran-1-one

SMILES c1c(nc(s1)NN=CCC(C)CCC=C(C)C)c2c3c(c(c(c2O)C)O)C4(C(=CC(=C(C4=O)C(=O)C)O)O3)C

Canonical_SMILES C[C@H](CCC=C(C)C)C/C=N/Nc1scc(n1)c1c(O)c(C)c(c2c1OC1=CC(=C(C(=O)[C@]21C)C(=O)C)O)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/h8,11-13,15,34-36H,7,9-10H2,1-6H3,(H,31,32)/f/h32H

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/h8,11-13,15,34-36H,7,9-10H2,1-6H3,(H,31,32)/b30-11+/t15-,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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;d1s2;;;;s10d11;d10;s11;;;s11;d15;s3s13s14;s4;s17;s18;s18;s19;;s15;s16;s26;s25s27s28;s8d9;w16;s9s31;d14;d17;s5s13;s6;s7;s12;s1s9;s1;s10;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s36;s37;s38;/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;7.6696,-2.4533,0;3.9583,.8973,0;-5.7425,-1.7029,0;7.4604,-3.4312,0;-3.1276,-1.2007,0;-.3684,-3.4539,0;-6.6094,-1.2045,0;8.2026,-4.1013,0;6.5089,-3.7389,0;-3.0249,-2.1955,0;4.7727,-1.1852,0;6.9273,-1.7832,0;4.7005,.2272,0;6.1851,-1.1131,0;5.4428,-.4429,0;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;-3.9998,.8206,0;8.1453,-2.2994,0;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;8.5377,-3.7301,0;7.8676,-4.4724,0;8.5737,-4.4363,0;6.6628,-4.2146,0;6.355,-3.2632,0;6.0332,-3.8928,0;-3.5222,-2.2468,0;-2.5275,-2.1441,0;-2.9735,-2.6928,0;5.1438,-1.5203,0;4.4016,-.8501,0;4.4376,-1.5563,0;6.5923,-2.1543,0;7.2624,-1.412,0;5.0356,.5983,0;4.3655,-.144,0;5.85,-1.4842,0;6.5201,-.7419,0;5.7779,-.0718,0;2.3692,1.7486,0;1.0174,-2.2899,0;-2.6095,-4.3026,0;-5.7452,.81,0;

Duplicates CHEMBL5187480_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.sdf

Formula	C₂₉H₃₃N₃O₆S
MW	551.66
InChIKey	QBQXWRMQBGVMLB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	6.2908
PSA	169.58
MR	154.128
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.32389
PM7_Total_Energy_ev	-6512.50889
PM7_Electronic_Energy_ev	-68287.75112
PM7_Dipole_Debye	6.42267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	484.91
PM7_COSMO_Volue_cubic_ang	663.95
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.2482951185495117
OPENEYE_Name	(9~{b}~{R})-2-acetyl-6-[2-[(2~{E})-2-[(3~{R})-3,7-dimethyloct-6-enylidene]hydrazino]thiazol-4-yl]-3,7,9-trihydroxy-8,9~{b}-dimethyl-dibenzofuran-1-one
SMILES	c1c(nc(s1)NN=CCC(C)CCC=C(C)C)c2c3c(c(c(c2O)C)O)C4(C(=CC(=C(C4=O)C(=O)C)O)O3)C
Canonical_SMILES	C[C@H](CCC=C(C)C)C/C=N/Nc1scc(n1)c1c(O)c(C)c(c2c1OC1=CC(=C(C(=O)[C@]21C)C(=O)C)O)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/h8,11-13,15,34-36H,7,9-10H2,1-6H3,(H,31,32)/f/h32H
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/h8,11-13,15,34-36H,7,9-10H2,1-6H3,(H,31,32)/b30-11+/t15-,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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;d1s2;;;;s10d11;d10;s11;;;s11;d15;s3s13s14;s4;s17;s18;s18;s19;;s15;s16;s26;s25s27s28;s8d9;w16;s9s31;d14;d17;s5s13;s6;s7;s12;s1s9;s1;s10;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s36;s37;s38;/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;7.6696,-2.4533,0;3.9583,.8973,0;-5.7425,-1.7029,0;7.4604,-3.4312,0;-3.1276,-1.2007,0;-.3684,-3.4539,0;-6.6094,-1.2045,0;8.2026,-4.1013,0;6.5089,-3.7389,0;-3.0249,-2.1955,0;4.7727,-1.1852,0;6.9273,-1.7832,0;4.7005,.2272,0;6.1851,-1.1131,0;5.4428,-.4429,0;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;-3.9998,.8206,0;8.1453,-2.2994,0;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;8.5377,-3.7301,0;7.8676,-4.4724,0;8.5737,-4.4363,0;6.6628,-4.2146,0;6.355,-3.2632,0;6.0332,-3.8928,0;-3.5222,-2.2468,0;-2.5275,-2.1441,0;-2.9735,-2.6928,0;5.1438,-1.5203,0;4.4016,-.8501,0;4.4376,-1.5563,0;6.5923,-2.1543,0;7.2624,-1.412,0;5.0356,.5983,0;4.3655,-.144,0;5.85,-1.4842,0;6.5201,-.7419,0;5.7779,-.0718,0;2.3692,1.7486,0;1.0174,-2.2899,0;-2.6095,-4.3026,0;-5.7452,.81,0;
Duplicates	CHEMBL5187480_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187480_s0_t0.sdf