CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181209_s0 (96848)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey ZORMCMFEBIUIRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

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 4.58

logP 4.5547

PSA 40.46

MR 95.3556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.03296

PM7_Total_Energy_ev -3534.03257

PM7_Electronic_Energy_ev -31333.19928

PM7_Dipole_Debye 1.73168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev 1.209

PM7_COSMO_Area_square_ang 351.13

PM7_COSMO_Volue_cubic_ang 438.34

PM7_Electron_Affinity_ev -1.209

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 10.795

PM7_Global_Hardness_ev 5.3975

PM7_Global_Softness_ev 0.18527095877721167

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -1.349375

PM7_Electrophilicity_ev 1.6251535201482168

OPENEYE_Name (2~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(3~{S})-5-hydroxy-3-methyl-pentyl]-1,1,4~{a}-trimethyl-6-methylene-decalin-2-ol

SMILES C1(=C)CCC2C(C1CCC(C)CCO)(CCC(C2(C)C)O)C

Canonical_SMILES OCC[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C

InChI 1/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3

InChI_3D 1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3/t14-,16+,17+,18+,20+/m0/s1

AuxInfo 1/0/N:15,2,13,14,12,17,3,16,4,5,18,6,19,20,1,7,8,9,11,10,22,21/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1;s4;s5;s6s7s8;s8s9;s10;s11;s11;;s7;s16;;s18;s15s17s18;s9;s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.4712,2.8487,0;3.724,2.8547,0;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;3.4348,-3.5655,0;4.0766,-4.3324,0;2.7931,-2.7986,0;5.1971,.7051,0;4.7183,-5.0994,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.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;.5468,-.8811,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.0514,-3.8864,0;3.8183,-3.2447,0;4.46,-4.0116,0;3.6931,-4.6533,0;3.1766,-2.4777,0;5.5183,1.0883,0;5.2108,-5.0132,0;

Duplicates ChEBI181209_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	ZORMCMFEBIUIRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
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	4.58
logP	4.5547
PSA	40.46
MR	95.3556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.03296
PM7_Total_Energy_ev	-3534.03257
PM7_Electronic_Energy_ev	-31333.19928
PM7_Dipole_Debye	1.73168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	1.209
PM7_COSMO_Area_square_ang	351.13
PM7_COSMO_Volue_cubic_ang	438.34
PM7_Electron_Affinity_ev	-1.209
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	10.795
PM7_Global_Hardness_ev	5.3975
PM7_Global_Softness_ev	0.18527095877721167
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-1.349375
PM7_Electrophilicity_ev	1.6251535201482168
OPENEYE_Name	(2~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-[(3~{S})-5-hydroxy-3-methyl-pentyl]-1,1,4~{a}-trimethyl-6-methylene-decalin-2-ol
SMILES	C1(=C)CCC2C(C1CCC(C)CCO)(CCC(C2(C)C)O)C
Canonical_SMILES	OCC[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C
InChI	1/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3
InChI_3D	1S/C20H36O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3/t14-,16+,17+,18+,20+/m0/s1
AuxInfo	1/0/N:15,2,13,14,12,17,3,16,4,5,18,6,19,20,1,7,8,9,11,10,22,21/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s1;s4;s5;s6s7s8;s8s9;s10;s11;s11;;s7;s16;;s18;s15s17s18;s9;s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;.8679,-.4978,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.4712,2.8487,0;3.724,2.8547,0;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;3.4348,-3.5655,0;4.0766,-4.3324,0;2.7931,-2.7986,0;5.1971,.7051,0;4.7183,-5.0994,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.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;.5468,-.8811,0;2.1697,.7573,0;3.6445,1.4777,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.0894,2.5258,0;1.853,3.1715,0;1.1484,3.2305,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;2.347,-3.8238,0;1.7053,-3.0569,0;1.6427,-3.7612,0;1.8931,-.9439,0;1.1262,-1.5856,0;2.5348,-1.7108,0;1.7679,-2.3525,0;3.0514,-3.8864,0;3.8183,-3.2447,0;4.46,-4.0116,0;3.6931,-4.6533,0;3.1766,-2.4777,0;5.5183,1.0883,0;5.2108,-5.0132,0;
Duplicates	ChEBI181209_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181209_s0.sdf