CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39508 (12785)

Formula C₂₃H₃₆O₆

MW 408.53

InChIKey BOZILQFLQYBIIY-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.4696

PSA 104.06

MR 112.879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.25449

PM7_Total_Energy_ev -5084.54954

PM7_Electronic_Energy_ev -46519.2415

PM7_Dipole_Debye 2.99626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 425.87

PM7_COSMO_Volue_cubic_ang 536.46

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 1.8892578338994193

OPENEYE_Name (3~{R},5~{R})-7-[(1~{S},2~{S},8~{S},8~{a}~{R})-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid

SMILES C1=CC(C(C2C1=CCCC2OC(=O)C(C)CC)CCC(CC(CC(=O)O)O)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C

InChI 1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1

AuxInfo 1/1/N:14,15,13,18,7,3,8,2,1,19,17,20,16,21,9,4,23,22,11,12,5,10,6,28,27,24,26,25,29/E:(26,27)/F:14,15,13,18,7,3,8,2,1,19,17,20,16,21,9,4,23,22,11,12,5,10,6,28,27,26,24,25,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s3;s7;s2;s4;s9s10;s8s10;s9;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;d5;d6;s5;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-.871,-.5011,0;-1.7377,-.0022,0;-7.5999,7.4385,0;-1.1809,3.2148,0;;-.0013,1.0057,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-.8736,1.5102,0;-5.1976,.6963,0;-.5515,5.3605,0;.7874,3.5696,0;-6.9557,6.6737,0;-3.7344,2.8497,0;-.3741,4.3763,0;-4.3786,3.6145,0;-5.6672,5.1441,0;-.1967,3.3922,0;-6.3114,5.9089,0;-5.0229,4.3793,0;-7.2597,8.3789,0;-1.8266,3.9784,0;-8.5844,7.263,0;-5.5466,6.5532,0;-5.7877,3.735,0;-1.5193,2.2738,0;-2.6071,-1,0;-3.9075,-.2528,0;-.8711,-1.0011,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-3.6476,1.4727,0;-2.1726,.7545,0;-2.2848,1.8937,0;-.5528,1.8937,0;-5.1099,.2041,0;-5.2854,1.1885,0;-5.6899,.6085,0;-1.0436,5.2718,0;-.0595,5.4492,0;-.6402,5.8525,0;.8761,3.0775,0;.6987,4.0617,0;1.2795,3.6583,0;-6.5733,6.9959,0;-7.3381,6.3516,0;-4.1168,2.5276,0;-3.352,3.1718,0;-.8662,4.2876,0;.1179,4.465,0;-4.761,3.2924,0;-3.9962,3.9366,0;-5.2847,5.4662,0;-6.0496,4.822,0;-.108,2.9001,0;-6.6938,5.5868,0;-4.6405,4.7014,0;-8.9065,7.6454,0;-5.6344,7.0454,0;-5.6999,3.2428,0;

Duplicates ChEBI39508;ChEBI182259_s0;ChEBI182376_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.sdf

Formula	C₂₃H₃₆O₆
MW	408.53
InChIKey	BOZILQFLQYBIIY-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.4696
PSA	104.06
MR	112.879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.25449
PM7_Total_Energy_ev	-5084.54954
PM7_Electronic_Energy_ev	-46519.2415
PM7_Dipole_Debye	2.99626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	425.87
PM7_COSMO_Volue_cubic_ang	536.46
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	1.8892578338994193
OPENEYE_Name	(3~{R},5~{R})-7-[(1~{S},2~{S},8~{S},8~{a}~{R})-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
SMILES	C1=CC(C(C2C1=CCCC2OC(=O)C(C)CC)CCC(CC(CC(=O)O)O)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
InChI	1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
AuxInfo	1/1/N:14,15,13,18,7,3,8,2,1,19,17,20,16,21,9,4,23,22,11,12,5,10,6,28,27,24,26,25,29/E:(26,27)/F:14,15,13,18,7,3,8,2,1,19,17,20,16,21,9,4,23,22,11,12,5,10,6,28,27,26,24,25,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;s3;s7;s2;s4;s9s10;s8s10;s9;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;d5;d6;s5;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-.871,-.5011,0;-1.7377,-.0022,0;-7.5999,7.4385,0;-1.1809,3.2148,0;;-.0013,1.0057,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-.8736,1.5102,0;-5.1976,.6963,0;-.5515,5.3605,0;.7874,3.5696,0;-6.9557,6.6737,0;-3.7344,2.8497,0;-.3741,4.3763,0;-4.3786,3.6145,0;-5.6672,5.1441,0;-.1967,3.3922,0;-6.3114,5.9089,0;-5.0229,4.3793,0;-7.2597,8.3789,0;-1.8266,3.9784,0;-8.5844,7.263,0;-5.5466,6.5532,0;-5.7877,3.735,0;-1.5193,2.2738,0;-2.6071,-1,0;-3.9075,-.2528,0;-.8711,-1.0011,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-3.6476,1.4727,0;-2.1726,.7545,0;-2.2848,1.8937,0;-.5528,1.8937,0;-5.1099,.2041,0;-5.2854,1.1885,0;-5.6899,.6085,0;-1.0436,5.2718,0;-.0595,5.4492,0;-.6402,5.8525,0;.8761,3.0775,0;.6987,4.0617,0;1.2795,3.6583,0;-6.5733,6.9959,0;-7.3381,6.3516,0;-4.1168,2.5276,0;-3.352,3.1718,0;-.8662,4.2876,0;.1179,4.465,0;-4.761,3.2924,0;-3.9962,3.9366,0;-5.2847,5.4662,0;-6.0496,4.822,0;-.108,2.9001,0;-6.6938,5.5868,0;-4.6405,4.7014,0;-8.9065,7.6454,0;-5.6344,7.0454,0;-5.6999,3.2428,0;
Duplicates	ChEBI39508;ChEBI182259_s0;ChEBI182376_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39508.sdf