CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181504_s0 (97031)

Formula C₂₄H₄₀O₅

MW 408.58

InChIKey RJFVWGBZBUWHAM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.9704

PSA 83.83

MR 116.479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.85437

PM7_Total_Energy_ev -4966.29654

PM7_Electronic_Energy_ev -43474.7442

PM7_Dipole_Debye 4.08179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.622

PM7_COSMO_Area_square_ang 452.82

PM7_COSMO_Volue_cubic_ang 542.75

PM7_Electron_Affinity_ev -0.622

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 1.9661760856778747

OPENEYE_Name 4-[(3~{S})-5-[(1~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pentoxy]-4-oxo-butanoic acid

SMILES C1(=C)CCC2C(C1CCC(C)CCOC(=O)CCC(=O)O)(CC(CC2(C)C)O)C

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

InChI 1/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)/t16-,18+,19-,20-,24-/m0/s1

AuxInfo 1/1/N:17,2,15,16,14,21,5,20,6,18,19,22,23,8,7,24,1,11,9,10,3,4,13,12,28,25,27,26,29/E:(3,4)(26,27)/F:17,2,15,16,14,21,5,20,6,18,19,22,23,8,7,24,1,11,9,10,3,4,13,12,28,27,25,26,29/E:(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s1;s6;s7s8;s7s9s10;s8s10;s12;s13;s13;;s3;s4s18;s9;s20;;s22;s17s21s22;d3;d4;s3;s11;s4s23;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:0,-1.0057,0;-1.5143,-1.8829,0;8.1098,-8.8088,0;6.1846,-6.508,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;.8679,-1.5035,0;1.7358,0,0;3.4748,-1.0035,0;1.7371,-1.0057,0;2.6012,.5067,0;.8716,-.5048,0;1.9555,1.2703,0;3.724,1.849,0;2.5075,-5.0212,0;7.4681,-8.0418,0;6.8264,-7.2749,0;1.9909,-2.8456,0;2.6327,-3.6126,0;3.9161,-5.1464,0;4.5579,-5.9133,0;3.2744,-4.3795,0;7.7665,-9.748,0;6.5279,-5.5688,0;9.0949,-8.6365,0;5.1981,-.699,0;5.1996,-6.6803,0;-1.5136,-2.3829,0;-1.9477,-1.6335,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;.5468,-1.8868,0;2.1697,-.2484,0;3.6455,-1.4734,0;.6211,-.9375,0;1.1221,-.072,0;.4389,-.2543,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;3.3405,2.1698,0;4.1075,1.5282,0;4.0448,2.2325,0;2.8283,-5.4047,0;2.1866,-4.6378,0;2.124,-5.3421,0;7.0846,-8.3627,0;7.8516,-7.721,0;7.2098,-6.954,0;6.4429,-7.5958,0;2.3744,-2.5248,0;1.6075,-3.1665,0;3.0161,-3.2917,0;2.2492,-3.9334,0;3.5327,-5.4673,0;4.2996,-4.8255,0;4.9413,-5.5925,0;4.1744,-6.2342,0;3.6579,-4.0586,0;9.4157,-9.0199,0;5.5196,-1.0819,0;

Duplicates ChEBI181504_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.sdf

Formula	C₂₄H₄₀O₅
MW	408.58
InChIKey	RJFVWGBZBUWHAM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.9704
PSA	83.83
MR	116.479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.85437
PM7_Total_Energy_ev	-4966.29654
PM7_Electronic_Energy_ev	-43474.7442
PM7_Dipole_Debye	4.08179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.622
PM7_COSMO_Area_square_ang	452.82
PM7_COSMO_Volue_cubic_ang	542.75
PM7_Electron_Affinity_ev	-0.622
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	1.9661760856778747
OPENEYE_Name	4-[(3~{S})-5-[(1~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pentoxy]-4-oxo-butanoic acid
SMILES	C1(=C)CCC2C(C1CCC(C)CCOC(=O)CCC(=O)O)(CC(CC2(C)C)O)C
Canonical_SMILES	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(C)C[C@H](O)CC2(C)C)CCOC(=O)CCC(=O)O
InChI	1/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H40O5/c1-16(12-13-29-22(28)11-10-21(26)27)6-8-19-17(2)7-9-20-23(3,4)14-18(25)15-24(19,20)5/h16,18-20,25H,2,6-15H2,1,3-5H3,(H,26,27)/t16-,18+,19-,20-,24-/m0/s1
AuxInfo	1/1/N:17,2,15,16,14,21,5,20,6,18,19,22,23,8,7,24,1,11,9,10,3,4,13,12,28,25,27,26,29/E:(3,4)(26,27)/F:17,2,15,16,14,21,5,20,6,18,19,22,23,8,7,24,1,11,9,10,3,4,13,12,28,27,25,26,29/E:(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s1;s6;s7s8;s7s9s10;s8s10;s12;s13;s13;;s3;s4s18;s9;s20;;s22;s17s21s22;d3;d4;s3;s11;s4s23;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:0,-1.0057,0;-1.5143,-1.8829,0;8.1098,-8.8088,0;6.1846,-6.508,0;;.8679,.5078,0;2.6038,-1.5046,0;3.4735,.0022,0;.8679,-1.5035,0;1.7358,0,0;3.4748,-1.0035,0;1.7371,-1.0057,0;2.6012,.5067,0;.8716,-.5048,0;1.9555,1.2703,0;3.724,1.849,0;2.5075,-5.0212,0;7.4681,-8.0418,0;6.8264,-7.2749,0;1.9909,-2.8456,0;2.6327,-3.6126,0;3.9161,-5.1464,0;4.5579,-5.9133,0;3.2744,-4.3795,0;7.7665,-9.748,0;6.5279,-5.5688,0;9.0949,-8.6365,0;5.1981,-.699,0;5.1996,-6.6803,0;-1.5136,-2.3829,0;-1.9477,-1.6335,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;.5468,-1.8868,0;2.1697,-.2484,0;3.6455,-1.4734,0;.6211,-.9375,0;1.1221,-.072,0;.4389,-.2543,0;1.5737,.9474,0;2.3373,1.5931,0;1.6326,1.6521,0;3.3405,2.1698,0;4.1075,1.5282,0;4.0448,2.2325,0;2.8283,-5.4047,0;2.1866,-4.6378,0;2.124,-5.3421,0;7.0846,-8.3627,0;7.8516,-7.721,0;7.2098,-6.954,0;6.4429,-7.5958,0;2.3744,-2.5248,0;1.6075,-3.1665,0;3.0161,-3.2917,0;2.2492,-3.9334,0;3.5327,-5.4673,0;4.2996,-4.8255,0;4.9413,-5.5925,0;4.1744,-6.2342,0;3.6579,-4.0586,0;9.4157,-9.0199,0;5.5196,-1.0819,0;
Duplicates	ChEBI181504_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181504_s0.sdf