CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110017 (10804)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey DDVAZDCKVCUKBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.4764

PSA 40.46

MR 94.8816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.53008

PM7_Total_Energy_ev -3506.31936

PM7_Electronic_Energy_ev -30736.3655

PM7_Dipole_Debye 2.78294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev 1.106

PM7_COSMO_Area_square_ang 343.3

PM7_COSMO_Volue_cubic_ang 429.75

PM7_Electron_Affinity_ev -1.106

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -4.1045

PM7_Electronigativity_ev 4.1045

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 1.6166318251607332

OPENEYE_Name (2~{Z})-2-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]butane-1,4-diol

SMILES C1(=C)CCC2C(C1CC=C(CCO)CO)(CCCC2(C)C)C

Canonical_SMILES OCC/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CO

InChI 1/C20H34O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,17-18,21-22H,1,5-6,8-14H2,2-4H3

InChI_3D 1S/C20H34O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,17-18,21-22H,1,5-6,8-14H2,2-4H3/b16-7-/t17-,18-,20+/m0/s1

AuxInfo 1/0/N:2,15,16,14,7,5,3,17,6,18,9,8,20,19,1,4,10,11,13,12,22,21/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s12;s13;s13;s3s10;s4;s4;s18;s19;s20;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8653,-.5012,0;2.6327,-2.6069,0;2.2893,-3.5461,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;1.9909,-1.8399,0;2.9311,-4.313,0;1.3043,-3.7184,0;3.5728,-5.0799,0;.3193,-3.8907,0;4.2145,-5.8469,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1252,-2.5207,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.6075,-2.1608,0;2.3744,-1.5191,0;3.3145,-3.9921,0;2.5476,-4.6339,0;1.3904,-4.2109,0;1.2182,-3.2258,0;3.9563,-4.7591,0;3.1893,-5.4008,0;.1476,-4.3603,0;4.7071,-5.7607,0;

Duplicates CHEMBL110017;CHEMBL1242531

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	DDVAZDCKVCUKBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.4764
PSA	40.46
MR	94.8816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.53008
PM7_Total_Energy_ev	-3506.31936
PM7_Electronic_Energy_ev	-30736.3655
PM7_Dipole_Debye	2.78294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	1.106
PM7_COSMO_Area_square_ang	343.3
PM7_COSMO_Volue_cubic_ang	429.75
PM7_Electron_Affinity_ev	-1.106
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-4.1045
PM7_Electronigativity_ev	4.1045
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	1.6166318251607332
OPENEYE_Name	(2~{Z})-2-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]butane-1,4-diol
SMILES	C1(=C)CCC2C(C1CC=C(CCO)CO)(CCCC2(C)C)C
Canonical_SMILES	OCC/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CO
InChI	1/C20H34O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,17-18,21-22H,1,5-6,8-14H2,2-4H3
InChI_3D	1S/C20H34O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,17-18,21-22H,1,5-6,8-14H2,2-4H3/b16-7-/t17-,18-,20+/m0/s1
AuxInfo	1/0/N:2,15,16,14,7,5,3,17,6,18,9,8,20,19,1,4,10,11,13,12,22,21/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s12;s13;s13;s3s10;s4;s4;s18;s19;s20;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.8653,-.5012,0;2.6327,-2.6069,0;2.2893,-3.5461,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;1.9909,-1.8399,0;2.9311,-4.313,0;1.3043,-3.7184,0;3.5728,-5.0799,0;.3193,-3.8907,0;4.2145,-5.8469,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.1252,-2.5207,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;1.6075,-2.1608,0;2.3744,-1.5191,0;3.3145,-3.9921,0;2.5476,-4.6339,0;1.3904,-4.2109,0;1.2182,-3.2258,0;3.9563,-4.7591,0;3.1893,-5.4008,0;.1476,-4.3603,0;4.7071,-5.7607,0;
Duplicates	CHEMBL110017;CHEMBL1242531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110017.sdf