CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106000 (6282)

Formula C₂₇H₂₈O₃

MW 400.52

InChIKey VNKHPMXFCURIPL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.7594

PSA 50.44

MR 120.783

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.4853

PM7_Total_Energy_ev -4580.69809

PM7_Electronic_Energy_ev -39916.345

PM7_Dipole_Debye 4.31955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 416.48

PM7_COSMO_Volue_cubic_ang 496.59

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.7466251298027

OPENEYE_Name 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]benzofuran-3-yl)benzoic acid

SMILES c1cc(ccc1c2coc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1coc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)

AuxInfo 1/1/N:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,30,28,29/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;s12s20;s14s21;s22;s22;s23;s23;d17;s7s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;10.2153,-1.8803,0;4.3426,2.5101,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;11.5143,-.6302,0;

Duplicates CHEMBL106000

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.sdf

Formula	C₂₇H₂₈O₃
MW	400.52
InChIKey	VNKHPMXFCURIPL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.7594
PSA	50.44
MR	120.783
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.4853
PM7_Total_Energy_ev	-4580.69809
PM7_Electronic_Energy_ev	-39916.345
PM7_Dipole_Debye	4.31955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	416.48
PM7_COSMO_Volue_cubic_ang	496.59
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.7466251298027
OPENEYE_Name	4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]benzofuran-3-yl)benzoic acid
SMILES	c1cc(ccc1c2coc-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1coc2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)
AuxInfo	1/1/N:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:26,27,24,25,1,2,3,4,18,19,21,20,6,5,7,8,11,13,15,9,10,14,12,16,17,23,22,30,28,29/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d7s8;s3d4;s5;d6s9;s6d12;s10;s9d15;s11;s13;s15s18;;s20;s12s20;s14s21;s22;s22;s23;s23;d17;s7s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6126,1.5041,0;2.6045,-.5048,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;10.2153,-1.8803,0;4.3426,2.5101,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.6143,2.0041,0;2.6034,-1.0048,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;11.5143,-.6302,0;
Duplicates	CHEMBL106000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106000.sdf