CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08467 (8075)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey HEVXQLBAMFMFKU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.4365

PSA 37.3

MR 93.3818

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.94615

PM7_Total_Energy_ev -3425.42614

PM7_Electronic_Energy_ev -28169.29361

PM7_Dipole_Debye 3.3513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 334.39

PM7_COSMO_Volue_cubic_ang 418.08

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.626394150164014

OPENEYE_Name (2~{E},4~{E})-3-methyl-6-[(2~{R})-2,7,7-trimethyl-3-methylene-1,4,5,6-tetrahydroinden-2-yl]hexa-2,4-dienoic acid

SMILES C12=C(CC(C1=C)(C)CC=CC(=CC(=O)O)C)C(CCC2)(C)C

Canonical_SMILES OC(=O)/C=C(/C=C/C[C@]1(C)CC2=C(C1=C)CCCC2(C)C)C

InChI 1/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

AuxInfo 1/1/N:16,4,17,18,19,7,12,5,10,13,20,6,11,8,3,1,2,9,14,15,21,22/E:(3,4)(21,22)/F:16,4,17,18,19,7,12,5,10,13,20,6,11,8,3,1,2,9,14,15,22,21/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;w5;s5w6;s6;s1;s2;s10;s12;s2s13;s3s11;s8;s14;s14;s15;s7s15;d9;s9;s4;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2345,-1.977,0;5.7232,-.527,0;7.4174,-.887,0;4.7721,-.836,0;6.4664,-1.1961,0;7.6253,.0911,0;.868,-.4979,0;2.6938,1.3168,0;;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;6.2585,-2.1742,0;-.2595,2.8521,0;1.9955,2.8521,0;4.5862,1.6733,0;4.029,-.1669,0;6.8821,.7602,0;8.5763,.4002,0;3.7236,-2.081,0;2.8999,-2.3485,0;5.8271,-.0379,0;7.789,-1.2216,0;4.6682,-1.3251,0;1.1887,-.8815,0;.5468,-.8811,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;6.7476,-2.2782,0;5.7694,-2.0703,0;6.1545,-2.6633,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;4.2516,2.0448,0;4.9208,1.3017,0;4.9578,2.0079,0;3.6944,-.5385,0;4.3635,.2047,0;8.6803,.8893,0;

Duplicates DB08467

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	HEVXQLBAMFMFKU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.4365
PSA	37.3
MR	93.3818
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.94615
PM7_Total_Energy_ev	-3425.42614
PM7_Electronic_Energy_ev	-28169.29361
PM7_Dipole_Debye	3.3513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	334.39
PM7_COSMO_Volue_cubic_ang	418.08
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.626394150164014
OPENEYE_Name	(2~{E},4~{E})-3-methyl-6-[(2~{R})-2,7,7-trimethyl-3-methylene-1,4,5,6-tetrahydroinden-2-yl]hexa-2,4-dienoic acid
SMILES	C12=C(CC(C1=C)(C)CC=CC(=CC(=O)O)C)C(CCC2)(C)C
Canonical_SMILES	OC(=O)/C=C(/C=C/C[C@]1(C)CC2=C(C1=C)CCCC2(C)C)C
InChI	1/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
AuxInfo	1/1/N:16,4,17,18,19,7,12,5,10,13,20,6,11,8,3,1,2,9,14,15,21,22/E:(3,4)(21,22)/F:16,4,17,18,19,7,12,5,10,13,20,6,11,8,3,1,2,9,14,15,22,21/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;w5;s5w6;s6;s1;s2;s10;s12;s2s13;s3s11;s8;s14;s14;s15;s7s15;d9;s9;s4;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2345,-1.977,0;5.7232,-.527,0;7.4174,-.887,0;4.7721,-.836,0;6.4664,-1.1961,0;7.6253,.0911,0;.868,-.4979,0;2.6938,1.3168,0;;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;6.2585,-2.1742,0;-.2595,2.8521,0;1.9955,2.8521,0;4.5862,1.6733,0;4.029,-.1669,0;6.8821,.7602,0;8.5763,.4002,0;3.7236,-2.081,0;2.8999,-2.3485,0;5.8271,-.0379,0;7.789,-1.2216,0;4.6682,-1.3251,0;1.1887,-.8815,0;.5468,-.8811,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;6.7476,-2.2782,0;5.7694,-2.0703,0;6.1545,-2.6633,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;4.2516,2.0448,0;4.9208,1.3017,0;4.9578,2.0079,0;3.6944,-.5385,0;4.3635,.2047,0;8.6803,.8893,0;
Duplicates	DB08467
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08467.sdf