CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182063_s0 (97353)

Formula C₁₅H₂₆O₄

MW 270.37

InChIKey CAKZQSFFOAEEET-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

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 1.87

logP 1.8929

PSA 77.76

MR 73.6044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.55936

PM7_Total_Energy_ev -3376.21318

PM7_Electronic_Energy_ev -27140.5124

PM7_Dipole_Debye 3.54495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev 0.744

PM7_COSMO_Area_square_ang 274.43

PM7_COSMO_Volue_cubic_ang 344.42

PM7_Electron_Affinity_ev -0.744

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 11.106

PM7_Global_Hardness_ev 5.553

PM7_Global_Softness_ev 0.18008283810552855

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.38825

PM7_Electrophilicity_ev 2.082341166936791

OPENEYE_Name (3~{S},3~{a}~{S},4~{R},5~{R},7~{a}~{S})-3~{a}-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7~{a}-hexahydroindene-4-carboxylic acid

SMILES C(=O)(C1C(CCC2C1(C(CC2(C)C)(C)CO)O)C)O

Canonical_SMILES OC[C@]1(C)CC([C@H]2[C@]1(O)[C@H](C(=O)O)[C@H](C)CC2)(C)C

InChI 1/C15H26O4/c1-9-5-6-10-13(2,3)7-14(4,8-16)15(10,19)11(9)12(17)18/h9-11,16,19H,5-8H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H26O4/c1-9-5-6-10-13(2,3)7-14(4,8-16)15(10,19)11(9)12(17)18/h9-11,16,19H,5-8H2,1-4H3,(H,17,18)/t9-,10+,11+,14+,15+/m1/s1

AuxInfo 1/1/N:11,12,13,14,3,2,4,15,7,6,5,1,9,10,8,19,16,17,18/E:(2,3)(17,18)/F:11,12,13,14,3,2,4,15,7,6,5,1,9,10,8,19,17,16,18/E:(2,3)/rA:45cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3s5;s5s6;s4s6;s4s8;s7;s9;s9;s10;s10;d1;s1;s8;s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:1.5095,-2.2708,0;.868,.5079,0;;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;-.5955,-2.6514,0;2.2871,1.2246,0;4.2093,1.186,0;1.9819,-2.9171,0;4.2093,-2.1935,0;2.4946,-2.0988,0;1.1659,-3.2099,0;2.545,-.4194,0;5.0753,-2.6935,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;2.7439,1.4279,0;2.0838,1.6814,0;1.8304,1.0213,0;4.4593,.753,0;3.9593,1.619,0;4.6423,1.436,0;2.4387,-3.1205,0;1.5252,-2.7137,0;1.7785,-3.3738,0;4.4593,-1.7605,0;3.9593,-2.6265,0;.6733,-3.2959,0;2.4928,.0779,0;5.5083,-2.4435,0;

Duplicates ChEBI182063_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.sdf

Formula	C₁₅H₂₆O₄
MW	270.37
InChIKey	CAKZQSFFOAEEET-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
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	1.87
logP	1.8929
PSA	77.76
MR	73.6044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.55936
PM7_Total_Energy_ev	-3376.21318
PM7_Electronic_Energy_ev	-27140.5124
PM7_Dipole_Debye	3.54495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	0.744
PM7_COSMO_Area_square_ang	274.43
PM7_COSMO_Volue_cubic_ang	344.42
PM7_Electron_Affinity_ev	-0.744
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	11.106
PM7_Global_Hardness_ev	5.553
PM7_Global_Softness_ev	0.18008283810552855
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.38825
PM7_Electrophilicity_ev	2.082341166936791
OPENEYE_Name	(3~{S},3~{a}~{S},4~{R},5~{R},7~{a}~{S})-3~{a}-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7~{a}-hexahydroindene-4-carboxylic acid
SMILES	C(=O)(C1C(CCC2C1(C(CC2(C)C)(C)CO)O)C)O
Canonical_SMILES	OC[C@]1(C)CC([C@H]2[C@]1(O)[C@H](C(=O)O)[C@H](C)CC2)(C)C
InChI	1/C15H26O4/c1-9-5-6-10-13(2,3)7-14(4,8-16)15(10,19)11(9)12(17)18/h9-11,16,19H,5-8H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H26O4/c1-9-5-6-10-13(2,3)7-14(4,8-16)15(10,19)11(9)12(17)18/h9-11,16,19H,5-8H2,1-4H3,(H,17,18)/t9-,10+,11+,14+,15+/m1/s1
AuxInfo	1/1/N:11,12,13,14,3,2,4,15,7,6,5,1,9,10,8,19,16,17,18/E:(2,3)(17,18)/F:11,12,13,14,3,2,4,15,7,6,5,1,9,10,8,19,17,16,18/E:(2,3)/rA:45cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s3s5;s5s6;s4s6;s4s8;s7;s9;s9;s10;s10;d1;s1;s8;s15;s2;s2;s3;s3;s4;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:1.5095,-2.2708,0;.868,.5079,0;;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;-.5955,-2.6514,0;2.2871,1.2246,0;4.2093,1.186,0;1.9819,-2.9171,0;4.2093,-2.1935,0;2.4946,-2.0988,0;1.1659,-3.2099,0;2.545,-.4194,0;5.0753,-2.6935,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;.5468,-1.8869,0;1.3023,-.2487,0;-.4925,-.9194,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.7656,-3.1215,0;2.7439,1.4279,0;2.0838,1.6814,0;1.8304,1.0213,0;4.4593,.753,0;3.9593,1.619,0;4.6423,1.436,0;2.4387,-3.1205,0;1.5252,-2.7137,0;1.7785,-3.3738,0;4.4593,-1.7605,0;3.9593,-2.6265,0;.6733,-3.2959,0;2.4928,.0779,0;5.5083,-2.4435,0;
Duplicates	ChEBI182063_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182063_s0.sdf