CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181279_s0 (96889)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey VOCJFEUCJDTXSA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.5934

PSA 97.99

MR 98.2892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.47509

PM7_Total_Energy_ev -4392.84333

PM7_Electronic_Energy_ev -39397.48591

PM7_Dipole_Debye 2.25423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 355.24

PM7_COSMO_Volue_cubic_ang 459.26

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 10.007

PM7_Global_Hardness_ev 5.0035

PM7_Global_Softness_ev 0.199860097931448

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.250875

PM7_Electrophilicity_ev 2.4847788797841512

OPENEYE_Name (4~{a}~{S},5~{R},6~{S},8~{a}~{S})-5-[(3~{S})-5-hydroxy-3-(hydroxymethyl)pentyl]-8~{a}-(hydroxymethyl)-5,6-dimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

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

Canonical_SMILES OCC[C@H](CC[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C(=O)O)CO)CO

InChI 1/C20H34O5/c1-14-6-10-20(13-23)16(18(24)25)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,14-15,17,21-23H,3,5-13H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-14-6-10-20(13-23)16(18(24)25)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,14-15,17,21-23H,3,5-13H2,1-2H3,(H,24,25)/t14-,15-,17-,19+,20+/m0/s1

AuxInfo 1/1/N:12,13,4,1,5,6,16,17,15,7,18,19,14,9,20,2,8,3,11,10,24,25,23,21,22/E:(24,25)/F:12,13,4,1,5,6,16,17,15,7,18,19,14,9,20,2,8,3,11,10,24,25,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s5;s6;s2s7s8;s8s9;s9;s11;s10;s11;s15;;s17;;s16s17s19;d3;s3;s14;s18;s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:;.8679,-.4978,0;.8673,-2.2478,0;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;.2185,-.8697,0;3.724,2.8547,0;4.3656,3.6217,0;5.7743,3.7471,0;6.5413,3.1055,0;4.2402,5.0304,0;5.0073,4.3888,0;1.7332,-2.7481,0;.0011,-2.7475,0;-.6492,-1.3667,0;7.3083,2.4639,0;3.4732,5.672,0;-.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;.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;6.0951,4.1307,0;5.4535,3.3636,0;6.2205,2.722,0;6.8621,3.489,0;4.561,5.4139,0;3.9194,4.6469,0;5.3281,4.7723,0;.001,-3.2475,0;-.651,-1.8667,0;7.2223,1.9714,0;3.5593,6.1645,0;

Duplicates ChEBI181279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	VOCJFEUCJDTXSA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.5934
PSA	97.99
MR	98.2892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.47509
PM7_Total_Energy_ev	-4392.84333
PM7_Electronic_Energy_ev	-39397.48591
PM7_Dipole_Debye	2.25423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	355.24
PM7_COSMO_Volue_cubic_ang	459.26
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	10.007
PM7_Global_Hardness_ev	5.0035
PM7_Global_Softness_ev	0.199860097931448
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.250875
PM7_Electrophilicity_ev	2.4847788797841512
OPENEYE_Name	(4~{a}~{S},5~{R},6~{S},8~{a}~{S})-5-[(3~{S})-5-hydroxy-3-(hydroxymethyl)pentyl]-8~{a}-(hydroxymethyl)-5,6-dimethyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES	C1=C(C2(CCC(C(C2CC1)(C)CCC(CCO)CO)C)CO)C(=O)O
Canonical_SMILES	OCC[C@H](CC[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C(=O)O)CO)CO
InChI	1/C20H34O5/c1-14-6-10-20(13-23)16(18(24)25)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,14-15,17,21-23H,3,5-13H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-14-6-10-20(13-23)16(18(24)25)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,14-15,17,21-23H,3,5-13H2,1-2H3,(H,24,25)/t14-,15-,17-,19+,20+/m0/s1
AuxInfo	1/1/N:12,13,4,1,5,6,16,17,15,7,18,19,14,9,20,2,8,3,11,10,24,25,23,21,22/E:(24,25)/F:12,13,4,1,5,6,16,17,15,7,18,19,14,9,20,2,8,3,11,10,24,25,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s5;s6;s2s7s8;s8s9;s9;s11;s10;s11;s15;;s17;;s16s17s19;d3;s3;s14;s18;s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:;.8679,-.4978,0;.8673,-2.2478,0;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;.2185,-.8697,0;3.724,2.8547,0;4.3656,3.6217,0;5.7743,3.7471,0;6.5413,3.1055,0;4.2402,5.0304,0;5.0073,4.3888,0;1.7332,-2.7481,0;.0011,-2.7475,0;-.6492,-1.3667,0;7.3083,2.4639,0;3.4732,5.672,0;-.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;.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;6.0951,4.1307,0;5.4535,3.3636,0;6.2205,2.722,0;6.8621,3.489,0;4.561,5.4139,0;3.9194,4.6469,0;5.3281,4.7723,0;.001,-3.2475,0;-.651,-1.8667,0;7.2223,1.9714,0;3.5593,6.1645,0;
Duplicates	ChEBI181279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181279_s0.sdf