CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193258_s0 (106623)

Formula C₂₀H₃₆O₃

MW 324.5

InChIKey WWUAKADIANYYEA-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 5

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 3.8

logP 3.6696

PSA 60.69

MR 96.5554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.43489

PM7_Total_Energy_ev -3829.56222

PM7_Electronic_Energy_ev -34701.93507

PM7_Dipole_Debye 2.15325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 1.42

PM7_COSMO_Area_square_ang 343.4

PM7_COSMO_Volue_cubic_ang 447.56

PM7_Electron_Affinity_ev -1.42

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 10.542

PM7_Global_Hardness_ev 5.271

PM7_Global_Softness_ev 0.1897173211914248

PM7_Chemical_Potential_ev -3.851

PM7_Electronigativity_ev 3.851

PM7_Back_Donation_Energy_ev -1.31775

PM7_Electrophilicity_ev 1.4067730032251944

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

SMILES C1=C(C(C2(CCCC(C2C1)(C)C)C)CCC(C)(C(CO)O)O)C

Canonical_SMILES OC[C@@H]([C@](CC[C@@H]1C(=CC[C@H]2[C@]1(C)CCCC2(C)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/h7,15-17,21-23H,6,8-13H2,1-5H3

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/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17+,19-,20+/m1/s1

AuxInfo 1/0/N:11,13,14,12,15,4,1,3,16,6,5,17,18,2,7,8,19,10,9,20,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s9;s10;s10;;s7;s16;;s18;s15s17s19;s18;s19;s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;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:0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;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;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;4.0766,-4.3324,0;3.4348,-3.5655,0;2.7931,-2.7986,0;4.7183,-5.0994,0;4.2018,-2.9238,0;3.56,-2.1569,0;-.4337,1.2544,0;.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;.5468,-.8811,0;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;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;3.6931,-4.6533,0;4.46,-4.0116,0;3.0514,-3.8864,0;4.5466,-5.569,0;4.6714,-3.0954,0;3.4739,-1.6643,0;

Duplicates ChEBI193258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.sdf

Formula	C₂₀H₃₆O₃
MW	324.5
InChIKey	WWUAKADIANYYEA-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	5
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	3.8
logP	3.6696
PSA	60.69
MR	96.5554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.43489
PM7_Total_Energy_ev	-3829.56222
PM7_Electronic_Energy_ev	-34701.93507
PM7_Dipole_Debye	2.15325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	1.42
PM7_COSMO_Area_square_ang	343.4
PM7_COSMO_Volue_cubic_ang	447.56
PM7_Electron_Affinity_ev	-1.42
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	10.542
PM7_Global_Hardness_ev	5.271
PM7_Global_Softness_ev	0.1897173211914248
PM7_Chemical_Potential_ev	-3.851
PM7_Electronigativity_ev	3.851
PM7_Back_Donation_Energy_ev	-1.31775
PM7_Electrophilicity_ev	1.4067730032251944
OPENEYE_Name	(2~{S},3~{S})-5-[(1~{R},4~{a}~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-methyl-pentane-1,2,3-triol
SMILES	C1=C(C(C2(CCCC(C2C1)(C)C)C)CCC(C)(C(CO)O)O)C
Canonical_SMILES	OC[C@@H]([C@](CC[C@@H]1C(=CC[C@H]2[C@]1(C)CCCC2(C)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/h7,15-17,21-23H,6,8-13H2,1-5H3
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/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17+,19-,20+/m1/s1
AuxInfo	1/0/N:11,13,14,12,15,4,1,3,16,6,5,17,18,2,7,8,19,10,9,20,21,22,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s2;s3;s5s7s8;s6s8;s2;s9;s10;s10;;s7;s16;;s18;s15s17s19;s18;s19;s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;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:0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;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;2.0262,-3.4403,0;1.5096,-1.2647,0;2.1514,-2.0317,0;4.0766,-4.3324,0;3.4348,-3.5655,0;2.7931,-2.7986,0;4.7183,-5.0994,0;4.2018,-2.9238,0;3.56,-2.1569,0;-.4337,1.2544,0;.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;.5468,-.8811,0;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;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;3.6931,-4.6533,0;4.46,-4.0116,0;3.0514,-3.8864,0;4.5466,-5.569,0;4.6714,-3.0954,0;3.4739,-1.6643,0;
Duplicates	ChEBI193258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193258_s0.sdf