CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191401 (2533719)

Formula C₂₉H₃₈O₆

MW 482.62

InChIKey QKZRFUSCUADZME-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.246

PSA 97.74

MR 136.476

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.58397

PM7_Total_Energy_ev -5846.42776

PM7_Electronic_Energy_ev -56192.71567

PM7_Dipole_Debye 7.58261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 506.09

PM7_COSMO_Volue_cubic_ang 616.92

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.543149028801072

OPENEYE_Name 4-[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienoxy]-4-oxo-butanoic acid

SMILES C1=C(C2CC3(CCC(C3CC=C(C2C1=O)C=O)C(C=CC=C(C)COC(=O)CCC(=O)O)C)C)C

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)CCC(=O)O)C)C

InChI 1/C29H38O6/c1-18(17-35-27(34)11-10-26(32)33)6-5-7-19(2)22-12-13-29(4)15-23-20(3)14-25(31)28(23)21(16-30)8-9-24(22)29/h5-8,14,16,19,22-24,28H,9-13,15,17H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H38O6/c1-18(17-35-27(34)11-10-26(32)33)6-5-7-19(2)22-12-13-29(4)15-23-20(3)14-25(31)28(23)21(16-30)8-9-24(22)29/h5-8,14,16,19,22-24,28H,9-13,15,17H2,1-4H3,(H,32,33)/b7-5-,18-6-,21-8-/t19-,22+,23+,24-,28-,29+/m0/s1

AuxInfo 1/1/N:23,25,22,24,7,8,9,2,13,27,28,14,15,1,16,6,26,10,29,4,3,20,18,19,5,11,12,17,21,31,30,32,34,33,35/E:(32,33)/F:23,25,22,24,7,8,9,2,13,27,28,14,15,1,16,6,26,10,29,4,3,20,18,19,5,11,12,17,21,31,30,34,32,33,35/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s1;s3;;s7;w7;w8;;;s2;;s14;;s3s5;s4s16s17;s13;s14s19;s15s16s19;s4;s10;s21;;s10;s11;s12s27;s9s20s25;d5;d6;d11;d12;s11;s12s26;s1;s2;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/rC:;2.8845,-1.9165,0;2.2967,-1.1075,0;-.309,-.9511,0;1,0,0;2.8192,-.2549,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;12.6486,-4.3363,0;9.7509,-5.1128,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;1.4538,-2.4829,0;4.0247,-4.9927,0;8.0778,-4.6645,0;11.6827,-4.5951,0;10.7168,-4.854,0;3.7658,-4.0267,0;1.5878,.809,0;3.8189,-.281,0;12.9075,-3.3704,0;9.492,-6.0787,0;13.3558,-5.0434,0;9.0438,-4.4057,0;-.2939,.4045,0;3.3707,-1.7998,0;2.5806,.1846,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;8.2072,-5.1475,0;7.9484,-4.1815,0;11.5533,-4.1122,0;11.8121,-5.0781,0;10.8462,-5.3369,0;10.5874,-4.371,0;3.6364,-3.5438,0;13.8387,-4.914,0;

Duplicates CHEMBL5191401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.sdf

Formula	C₂₉H₃₈O₆
MW	482.62
InChIKey	QKZRFUSCUADZME-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.246
PSA	97.74
MR	136.476
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.58397
PM7_Total_Energy_ev	-5846.42776
PM7_Electronic_Energy_ev	-56192.71567
PM7_Dipole_Debye	7.58261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	506.09
PM7_COSMO_Volue_cubic_ang	616.92
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.543149028801072
OPENEYE_Name	4-[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienoxy]-4-oxo-butanoic acid
SMILES	C1=C(C2CC3(CCC(C3CC=C(C2C1=O)C=O)C(C=CC=C(C)COC(=O)CCC(=O)O)C)C)C
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)CCC(=O)O)C)C
InChI	1/C29H38O6/c1-18(17-35-27(34)11-10-26(32)33)6-5-7-19(2)22-12-13-29(4)15-23-20(3)14-25(31)28(23)21(16-30)8-9-24(22)29/h5-8,14,16,19,22-24,28H,9-13,15,17H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H38O6/c1-18(17-35-27(34)11-10-26(32)33)6-5-7-19(2)22-12-13-29(4)15-23-20(3)14-25(31)28(23)21(16-30)8-9-24(22)29/h5-8,14,16,19,22-24,28H,9-13,15,17H2,1-4H3,(H,32,33)/b7-5-,18-6-,21-8-/t19-,22+,23+,24-,28-,29+/m0/s1
AuxInfo	1/1/N:23,25,22,24,7,8,9,2,13,27,28,14,15,1,16,6,26,10,29,4,3,20,18,19,5,11,12,17,21,31,30,32,34,33,35/E:(32,33)/F:23,25,22,24,7,8,9,2,13,27,28,14,15,1,16,6,26,10,29,4,3,20,18,19,5,11,12,17,21,31,30,34,32,33,35/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s1;s3;;s7;w7;w8;;;s2;;s14;;s3s5;s4s16s17;s13;s14s19;s15s16s19;s4;s10;s21;;s10;s11;s12s27;s9s20s25;d5;d6;d11;d12;s11;s12s26;s1;s2;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/rC:;2.8845,-1.9165,0;2.2967,-1.1075,0;-.309,-.9511,0;1,0,0;2.8192,-.2549,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;12.6486,-4.3363,0;9.7509,-5.1128,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;1.4538,-2.4829,0;4.0247,-4.9927,0;8.0778,-4.6645,0;11.6827,-4.5951,0;10.7168,-4.854,0;3.7658,-4.0267,0;1.5878,.809,0;3.8189,-.281,0;12.9075,-3.3704,0;9.492,-6.0787,0;13.3558,-5.0434,0;9.0438,-4.4057,0;-.2939,.4045,0;3.3707,-1.7998,0;2.5806,.1846,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;8.2072,-5.1475,0;7.9484,-4.1815,0;11.5533,-4.1122,0;11.8121,-5.0781,0;10.8462,-5.3369,0;10.5874,-4.371,0;3.6364,-3.5438,0;13.8387,-4.914,0;
Duplicates	CHEMBL5191401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191401.sdf