CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185382_s0 (100015)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey RSAYSRGOTMBJBX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.7912

PSA 87.13

MR 93.5726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.56566

PM7_Total_Energy_ev -4336.77955

PM7_Electronic_Energy_ev -39242.37698

PM7_Dipole_Debye 3.90342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 329.26

PM7_COSMO_Volue_cubic_ang 430.25

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 2.1941831448084517

OPENEYE_Name (1~{R},4~{S},5~{S},9~{R},10~{R},12~{S},14~{S})-12-hydroxy-14-isopropyl-5,9-dimethyl-11-oxo-15-oxatetracyclo[8.5.0.0^{1,14}.0^{4,9}]pentadecane-5-carboxylic acid

SMILES C1(=O)C2C3(CCCC(C3CCC24C(O4)(CC1O)C(C)C)(C(=O)O)C)C

Canonical_SMILES O=C1[C@@H](O)C[C@@]2([C@@]3([C@H]1[C@]1(C)CCC[C@]([C@H]1CC3)(C)C(=O)O)O2)C(C)C

InChI 1/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13-,15+,17+,18-,19+,20-/m0/s1

AuxInfo 1/1/N:18,19,17,16,3,4,6,5,7,8,20,10,11,1,9,2,13,12,14,15,25,21,22,24,23/E:(1,2)(23,24)/F:18,19,17,16,3,4,6,5,7,8,20,10,11,1,9,2,13,12,14,15,25,21,24,22,23/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;;s1;s1s8;s4;s2s5s11;s6s9s11;s7s9;s8s14;s12;s13;;;s15s18s19;d1;d2;s14s15;s2;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s25;/rC:;-4.6445,2.3306,0;-3,0,0;-1.5,2.5981,0;-3.5,.866,0;-2,0,0;-.5,2.5981,0;1.5,.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-3,1.7321,0;-1.5,.866,0;0,1.732,0;1,1.732,0;-2.6961,3.4555,0;-.625,-.6495,0;2.0155,3.4731,0;3.3816,3.107,0;2.5155,2.607,0;-.5,-.866,0;-4.8181,3.3154,0;.5,2.5981,0;-5.4105,1.6878,0;2.6445,-.5985,0;-2.9132,-.4924,0;-3.4698,-.171,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-3.883,.5446,0;-3.883,1.1874,0;-1.5302,-.171,0;-2.0868,-.4924,0;-.5868,3.0905,0;-.0302,2.7691,0;1.883,1.1874,0;1.883,.5446,0;-.75,1.299,0;.9132,-.4924,0;-2.25,1.299,0;-3.1885,3.5423,0;-2.2037,3.3686,0;-2.6093,3.9479,0;-.192,-.3995,0;-.375,-1.0825,0;-1.058,-.8995,0;1.5825,3.2231,0;2.4486,3.7231,0;1.7655,3.9061,0;3.1316,3.5401,0;3.6316,2.674,0;3.8146,3.357,0;2.7655,2.174,0;-5.8804,1.8588,0;2.7313,-1.0909,0;

Duplicates ChEBI185382_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	RSAYSRGOTMBJBX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.7912
PSA	87.13
MR	93.5726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.56566
PM7_Total_Energy_ev	-4336.77955
PM7_Electronic_Energy_ev	-39242.37698
PM7_Dipole_Debye	3.90342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	329.26
PM7_COSMO_Volue_cubic_ang	430.25
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	2.1941831448084517
OPENEYE_Name	(1~{R},4~{S},5~{S},9~{R},10~{R},12~{S},14~{S})-12-hydroxy-14-isopropyl-5,9-dimethyl-11-oxo-15-oxatetracyclo[8.5.0.0^{1,14}.0^{4,9}]pentadecane-5-carboxylic acid
SMILES	C1(=O)C2C3(CCCC(C3CCC24C(O4)(CC1O)C(C)C)(C(=O)O)C)C
Canonical_SMILES	O=C1[C@@H](O)C[C@@]2([C@@]3([C@H]1[C@]1(C)CCC[C@]([C@H]1CC3)(C)C(=O)O)O2)C(C)C
InChI	1/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13-,15+,17+,18-,19+,20-/m0/s1
AuxInfo	1/1/N:18,19,17,16,3,4,6,5,7,8,20,10,11,1,9,2,13,12,14,15,25,21,22,24,23/E:(1,2)(23,24)/F:18,19,17,16,3,4,6,5,7,8,20,10,11,1,9,2,13,12,14,15,25,21,24,22,23/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;;s1;s1s8;s4;s2s5s11;s6s9s11;s7s9;s8s14;s12;s13;;;s15s18s19;d1;d2;s14s15;s2;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s25;/rC:;-4.6445,2.3306,0;-3,0,0;-1.5,2.5981,0;-3.5,.866,0;-2,0,0;-.5,2.5981,0;1.5,.866,0;-.5,.866,0;1,0,0;-2,1.7321,0;-3,1.7321,0;-1.5,.866,0;0,1.732,0;1,1.732,0;-2.6961,3.4555,0;-.625,-.6495,0;2.0155,3.4731,0;3.3816,3.107,0;2.5155,2.607,0;-.5,-.866,0;-4.8181,3.3154,0;.5,2.5981,0;-5.4105,1.6878,0;2.6445,-.5985,0;-2.9132,-.4924,0;-3.4698,-.171,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-3.883,.5446,0;-3.883,1.1874,0;-1.5302,-.171,0;-2.0868,-.4924,0;-.5868,3.0905,0;-.0302,2.7691,0;1.883,1.1874,0;1.883,.5446,0;-.75,1.299,0;.9132,-.4924,0;-2.25,1.299,0;-3.1885,3.5423,0;-2.2037,3.3686,0;-2.6093,3.9479,0;-.192,-.3995,0;-.375,-1.0825,0;-1.058,-.8995,0;1.5825,3.2231,0;2.4486,3.7231,0;1.7655,3.9061,0;3.1316,3.5401,0;3.6316,2.674,0;3.8146,3.357,0;2.7655,2.174,0;-5.8804,1.8588,0;2.7313,-1.0909,0;
Duplicates	ChEBI185382_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185382_s0.sdf