CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181026_s0 (96744)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey RPHNSADJHUEKRG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

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 2.42

logP 3.621

PSA 77.76

MR 97.1274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.58679

PM7_Total_Energy_ev -4097.82484

PM7_Electronic_Energy_ev -36385.36307

PM7_Dipole_Debye 2.57502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 353.79

PM7_COSMO_Volue_cubic_ang 449.36

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 10.325

PM7_Global_Hardness_ev 5.1625

PM7_Global_Softness_ev 0.1937046004842615

PM7_Chemical_Potential_ev -4.2325

PM7_Electronigativity_ev 4.2325

PM7_Back_Donation_Energy_ev -1.290625

PM7_Electrophilicity_ev 1.7350175544794189

OPENEYE_Name (3~{S})-5-[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-4~{a},5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pentanoic acid

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

Canonical_SMILES OCC1=CCC[C@@H]2[C@@]1(CO)CC[C@@H]([C@@]2(C)CC[C@@H](CC(=O)O)C)C

InChI 1/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15-,17-,19+,20+/m0/s1

AuxInfo 1/1/N:14,12,13,4,1,5,19,6,18,7,16,15,17,20,9,2,8,3,11,10,23,24,21,22/E:(23,24)/F:14,12,13,4,1,5,19,6,18,7,16,15,17,20,9,2,8,3,11,10,23,24,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s5;s6;s2s7s8;s8s9;s9;s11;;s2;s3;s10;s11;s18;s14s16s19;d3;s3;s15;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;/rC:;.8679,-.4978,0;6.2905,5.9228,0;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;1.9555,2.276,0;4.2402,5.0304,0;.8673,-2.2478,0;5.6489,5.1558,0;.2185,-.8697,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;7.2756,5.7507,0;5.947,6.862,0;1.8673,-2.2481,0;-.6492,-1.3667,0;-.4327,-.2506,0;-.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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.9194,4.6469,0;4.561,5.4139,0;3.8567,5.3512,0;.3673,-2.2476,0;.8672,-2.7478,0;6.0324,4.835,0;5.2654,5.4766,0;.467,-1.3036,0;-.03,-.4358,0;4.1075,2.5339,0;3.3405,3.1755,0;4.7492,3.3009,0;3.9821,3.9425,0;5.3908,4.0679,0;6.2678,7.2455,0;2.1172,-2.6812,0;-.651,-1.8667,0;

Duplicates ChEBI181026_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	RPHNSADJHUEKRG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
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	2.42
logP	3.621
PSA	77.76
MR	97.1274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.58679
PM7_Total_Energy_ev	-4097.82484
PM7_Electronic_Energy_ev	-36385.36307
PM7_Dipole_Debye	2.57502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	353.79
PM7_COSMO_Volue_cubic_ang	449.36
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	10.325
PM7_Global_Hardness_ev	5.1625
PM7_Global_Softness_ev	0.1937046004842615
PM7_Chemical_Potential_ev	-4.2325
PM7_Electronigativity_ev	4.2325
PM7_Back_Donation_Energy_ev	-1.290625
PM7_Electrophilicity_ev	1.7350175544794189
OPENEYE_Name	(3~{S})-5-[(1~{R},2~{S},4~{a}~{S},8~{a}~{S})-4~{a},5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pentanoic acid
SMILES	C1=C(C2(CCC(C(C2CC1)(C)CCC(C)CC(=O)O)C)CO)CO
Canonical_SMILES	OCC1=CCC[C@@H]2[C@@]1(CO)CC[C@@H]([C@@]2(C)CC[C@@H](CC(=O)O)C)C
InChI	1/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15-,17-,19+,20+/m0/s1
AuxInfo	1/1/N:14,12,13,4,1,5,19,6,18,7,16,15,17,20,9,2,8,3,11,10,23,24,21,22/E:(23,24)/F:14,12,13,4,1,5,19,6,18,7,16,15,17,20,9,2,8,3,11,10,23,24,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s5;s6;s2s7s8;s8s9;s9;s11;;s2;s3;s10;s11;s18;s14s16s19;d3;s3;s15;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;/rC:;.8679,-.4978,0;6.2905,5.9228,0;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;1.9555,2.276,0;4.2402,5.0304,0;.8673,-2.2478,0;5.6489,5.1558,0;.2185,-.8697,0;3.724,2.8547,0;4.3656,3.6217,0;5.0073,4.3888,0;7.2756,5.7507,0;5.947,6.862,0;1.8673,-2.2481,0;-.6492,-1.3667,0;-.4327,-.2506,0;-.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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.9194,4.6469,0;4.561,5.4139,0;3.8567,5.3512,0;.3673,-2.2476,0;.8672,-2.7478,0;6.0324,4.835,0;5.2654,5.4766,0;.467,-1.3036,0;-.03,-.4358,0;4.1075,2.5339,0;3.3405,3.1755,0;4.7492,3.3009,0;3.9821,3.9425,0;5.3908,4.0679,0;6.2678,7.2455,0;2.1172,-2.6812,0;-.651,-1.8667,0;
Duplicates	ChEBI181026_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181026_s0.sdf