CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181144 (96816)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey LRLROPFPFABQRF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.5411

PSA 77.76

MR 96.6534

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.40012

PM7_Total_Energy_ev -4070.38546

PM7_Electronic_Energy_ev -34927.46052

PM7_Dipole_Debye 3.55709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 352.3

PM7_COSMO_Volue_cubic_ang 442.09

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.750087377302305

OPENEYE_Name (~{Z})-5-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-5-(hydroxymethyl)-1,2,4~{a}-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid

SMILES C1=C(C2(CCC(C(C2CC1)(C)CCC(=CC(=O)O)CO)C)C)CO

Canonical_SMILES OC/C(=CC(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2CO)C

InChI 1/C20H32O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,14,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,14,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24)/b15-11-/t14-,17-,19+,20+/m1/s1

AuxInfo 1/1/N:14,16,15,6,1,7,8,18,9,20,3,19,17,11,4,2,10,5,13,12,24,23,21,22/E:(23,24)/F:14,16,15,6,1,7,8,18,9,20,3,19,17,11,4,2,10,5,13,12,24,23,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;;s8;s7;s8;s2s9s10;s10s11;s11;s12;s13;s2;s4;s4;s13s18;d5;s5;s17;s19;s1;s3;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;s22;s23;s24;/rC:;.8679,-.4978,0;5.9923,4.2166,0;5.0073,4.3888,0;6.6339,4.9836,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;.8676,-1.4978,0;4.3656,3.6217,0;4.6638,5.3279,0;3.724,2.8547,0;6.2905,5.9228,0;7.619,4.8115,0;.8673,-2.4978,0;4.3203,6.2671,0;-.4327,-.2506,0;6.1641,3.747,0;-.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;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.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;1.3676,-1.498,0;.3676,-1.4976,0;4.7492,3.3009,0;3.9821,3.9425,0;4.1942,5.1562,0;5.1334,5.4996,0;3.3405,3.1755,0;4.1075,2.5339,0;7.9398,5.195,0;1.3002,-2.7479,0;3.8278,6.3532,0;

Duplicates ChEBI181144

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	LRLROPFPFABQRF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.5411
PSA	77.76
MR	96.6534
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.40012
PM7_Total_Energy_ev	-4070.38546
PM7_Electronic_Energy_ev	-34927.46052
PM7_Dipole_Debye	3.55709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	352.3
PM7_COSMO_Volue_cubic_ang	442.09
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.750087377302305
OPENEYE_Name	(~{Z})-5-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-5-(hydroxymethyl)-1,2,4~{a}-trimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
SMILES	C1=C(C2(CCC(C(C2CC1)(C)CCC(=CC(=O)O)CO)C)C)CO
Canonical_SMILES	OC/C(=CC(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2CO)C
InChI	1/C20H32O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,14,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,14,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24)/b15-11-/t14-,17-,19+,20+/m1/s1
AuxInfo	1/1/N:14,16,15,6,1,7,8,18,9,20,3,19,17,11,4,2,10,5,13,12,24,23,21,22/E:(23,24)/F:14,16,15,6,1,7,8,18,9,20,3,19,17,11,4,2,10,5,13,12,24,23,22,21/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s6;;s8;s7;s8;s2s9s10;s10s11;s11;s12;s13;s2;s4;s4;s13s18;d5;s5;s17;s19;s1;s3;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;s22;s23;s24;/rC:;.8679,-.4978,0;5.9923,4.2166,0;5.0073,4.3888,0;6.6339,4.9836,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;.8676,-1.4978,0;4.3656,3.6217,0;4.6638,5.3279,0;3.724,2.8547,0;6.2905,5.9228,0;7.619,4.8115,0;.8673,-2.4978,0;4.3203,6.2671,0;-.4327,-.2506,0;6.1641,3.747,0;-.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;2.1697,.7573,0;3.6445,1.4777,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.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;1.3676,-1.498,0;.3676,-1.4976,0;4.7492,3.3009,0;3.9821,3.9425,0;4.1942,5.1562,0;5.1334,5.4996,0;3.3405,3.1755,0;4.1075,2.5339,0;7.9398,5.195,0;1.3002,-2.7479,0;3.8278,6.3532,0;
Duplicates	ChEBI181144
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181144.sdf