CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192345_s0 (105987)

Formula C₂₀H₃₆O₃

MW 324.5

InChIKey TWZQRBKMQYAKGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.8137

PSA 60.69

MR 96.5554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.74925

PM7_Total_Energy_ev -3829.66453

PM7_Electronic_Energy_ev -34814.43945

PM7_Dipole_Debye 4.48508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 1.403

PM7_COSMO_Area_square_ang 344.9

PM7_COSMO_Volue_cubic_ang 447.38

PM7_Electron_Affinity_ev -1.403

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 10.235

PM7_Global_Hardness_ev 5.1175

PM7_Global_Softness_ev 0.19540791402051783

PM7_Chemical_Potential_ev -3.7145

PM7_Electronigativity_ev 3.7145

PM7_Back_Donation_Energy_ev -1.279375

PM7_Electrophilicity_ev 1.3480713483146067

OPENEYE_Name (2~{S},3~{S})-5-[(4~{a}~{S},8~{a}~{R})-2,5,5,8~{a}-tetramethyl-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pentane-1,2,3-triol

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

Canonical_SMILES OC[C@@H]([C@](CCC1=C(C)CC[C@@H]2[C@@]1(C)CCCC2(C)C)(O)C)O

InChI 1/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3

InChI_3D 1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3/t16-,17-,19-,20-/m0/s1

AuxInfo 1/0/N:11,13,14,12,15,5,3,4,16,7,6,17,18,1,2,8,19,10,9,20,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s4;s2s6s8;s7s8;s1;s9;s10;s10;;s2;s16;;s18;s15s17s19;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:;.8679,-.4978,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;1.8669,-3.4981,0;.8676,-1.4978,0;.8673,-2.4978,0;.8663,-5.4978,0;.8666,-4.4978,0;.8669,-3.4978,0;.866,-6.4978,0;-.1334,-4.4975,0;-.1331,-3.4975,0;-.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;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.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;1.8671,-2.9981,0;1.8668,-3.9981,0;2.3669,-3.4983,0;.3676,-1.4976,0;1.3676,-1.498,0;.3673,-2.4976,0;1.3673,-2.498,0;1.3663,-5.498,0;.3663,-5.4976,0;1.3666,-4.498,0;1.2989,-6.7479,0;-.3835,-4.9304,0;-.3829,-3.0644,0;

Duplicates ChEBI192345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.sdf

Formula	C₂₀H₃₆O₃
MW	324.5
InChIKey	TWZQRBKMQYAKGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.8137
PSA	60.69
MR	96.5554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.74925
PM7_Total_Energy_ev	-3829.66453
PM7_Electronic_Energy_ev	-34814.43945
PM7_Dipole_Debye	4.48508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	1.403
PM7_COSMO_Area_square_ang	344.9
PM7_COSMO_Volue_cubic_ang	447.38
PM7_Electron_Affinity_ev	-1.403
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	10.235
PM7_Global_Hardness_ev	5.1175
PM7_Global_Softness_ev	0.19540791402051783
PM7_Chemical_Potential_ev	-3.7145
PM7_Electronigativity_ev	3.7145
PM7_Back_Donation_Energy_ev	-1.279375
PM7_Electrophilicity_ev	1.3480713483146067
OPENEYE_Name	(2~{S},3~{S})-5-[(4~{a}~{S},8~{a}~{R})-2,5,5,8~{a}-tetramethyl-3,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pentane-1,2,3-triol
SMILES	C1(=C(C2(CCCC(C2CC1)(C)C)C)CCC(C)(C(CO)O)O)C
Canonical_SMILES	OC[C@@H]([C@](CCC1=C(C)CC[C@@H]2[C@@]1(C)CCCC2(C)C)(O)C)O
InChI	1/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3
InChI_3D	1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3/t16-,17-,19-,20-/m0/s1
AuxInfo	1/0/N:11,13,14,12,15,5,3,4,16,7,6,17,18,1,2,8,19,10,9,20,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s4;s2s6s8;s7s8;s1;s9;s10;s10;;s2;s16;;s18;s15s17s19;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;/rC:;.8679,-.4978,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;-.8653,-.5012,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;1.8669,-3.4981,0;.8676,-1.4978,0;.8673,-2.4978,0;.8663,-5.4978,0;.8666,-4.4978,0;.8669,-3.4978,0;.866,-6.4978,0;-.1334,-4.4975,0;-.1331,-3.4975,0;-.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;2.1697,.7573,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.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;1.8671,-2.9981,0;1.8668,-3.9981,0;2.3669,-3.4983,0;.3676,-1.4976,0;1.3676,-1.498,0;.3673,-2.4976,0;1.3673,-2.498,0;1.3663,-5.498,0;.3663,-5.4976,0;1.3666,-4.498,0;1.2989,-6.7479,0;-.3835,-4.9304,0;-.3829,-3.0644,0;
Duplicates	ChEBI192345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192345_s0.sdf