CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100501 (519)

Formula C₁₆H₂₆O₅

MW 298.38

InChIKey RBKOVVKPAGZLCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.3192

PSA 53.99

MR 77.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.86961

PM7_Total_Energy_ev -3791.33386

PM7_Electronic_Energy_ev -30579.54877

PM7_Dipole_Debye 4.10548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 309.48

PM7_COSMO_Volue_cubic_ang 368.54

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 10.237

PM7_Global_Hardness_ev 5.1185

PM7_Global_Softness_ev 0.19536973722770343

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.279625

PM7_Electrophilicity_ev 2.387241599101299

OPENEYE_Name (4~{a}~{S},7~{R},7~{a}~{R},11~{a}~{R})-7-butyl-3,3-dimethyl-7,7~{a},8,9,10,11-hexahydro-4~{a}~{H}-[1,2,4]trioxino[6,5-j]isochromen-6-one

SMILES C1(=O)C(C2CCCCC23C(O1)OC(OO3)(C)C)CCCC

Canonical_SMILES CCCC[C@H]1C(=O)O[C@H]2[C@@]3([C@@H]1CCCC3)OOC(O2)(C)C

InChI 1/C16H26O5/c1-4-5-8-11-12-9-6-7-10-16(12)14(18-13(11)17)19-15(2,3)20-21-16/h11-12,14H,4-10H2,1-3H3

InChI_3D 1S/C16H26O5/c1-4-5-8-11-12-9-6-7-10-16(12)14(18-13(11)17)19-15(2,3)20-21-16/h11-12,14H,4-10H2,1-3H3/t11-,12-,14-,16-/m1/s1

AuxInfo 1/0/N:13,11,12,15,16,2,3,14,4,5,6,7,1,8,10,9,17,18,19,21,20/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s10;s10;;s6;s13;s14s15;d1;s1s8;s8s10;s9;s10s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;4.3406,-.6072,0;3.766,-2.3748,0;-3.5642,1.7051,0;-1.266,-.2232,0;-2.7981,1.0623,0;-2.0321,.4196,0;-.5,.866,0;1,0,0;2.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.883,-2.9195,0;-.883,-2.2767,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-1.1874,0;.25,-2.1651,0;1.75,-.433,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.0874,-1.9918,0;3.4446,-2.7579,0;4.1491,-2.6962,0;-3.8856,1.3221,0;-3.2428,2.0881,0;-3.9472,2.0265,0;-1.5874,-.6063,0;-.9447,.1598,0;-3.1195,.6793,0;-2.4767,1.4454,0;-2.3535,.0365,0;-1.7107,.8026,0;

Duplicates CHEMBL100501;CHEMBL3349862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.sdf

Formula	C₁₆H₂₆O₅
MW	298.38
InChIKey	RBKOVVKPAGZLCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.3192
PSA	53.99
MR	77.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.86961
PM7_Total_Energy_ev	-3791.33386
PM7_Electronic_Energy_ev	-30579.54877
PM7_Dipole_Debye	4.10548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	309.48
PM7_COSMO_Volue_cubic_ang	368.54
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	10.237
PM7_Global_Hardness_ev	5.1185
PM7_Global_Softness_ev	0.19536973722770343
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.279625
PM7_Electrophilicity_ev	2.387241599101299
OPENEYE_Name	(4~{a}~{S},7~{R},7~{a}~{R},11~{a}~{R})-7-butyl-3,3-dimethyl-7,7~{a},8,9,10,11-hexahydro-4~{a}~{H}-[1,2,4]trioxino[6,5-j]isochromen-6-one
SMILES	C1(=O)C(C2CCCCC23C(O1)OC(OO3)(C)C)CCCC
Canonical_SMILES	CCCC[C@H]1C(=O)O[C@H]2[C@@]3([C@@H]1CCCC3)OOC(O2)(C)C
InChI	1/C16H26O5/c1-4-5-8-11-12-9-6-7-10-16(12)14(18-13(11)17)19-15(2,3)20-21-16/h11-12,14H,4-10H2,1-3H3
InChI_3D	1S/C16H26O5/c1-4-5-8-11-12-9-6-7-10-16(12)14(18-13(11)17)19-15(2,3)20-21-16/h11-12,14H,4-10H2,1-3H3/t11-,12-,14-,16-/m1/s1
AuxInfo	1/0/N:13,11,12,15,16,2,3,14,4,5,6,7,1,8,10,9,17,18,19,21,20/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s10;s10;;s6;s13;s14s15;d1;s1s8;s8s10;s9;s10s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3,-1.7321,0;4.3406,-.6072,0;3.766,-2.3748,0;-3.5642,1.7051,0;-1.266,-.2232,0;-2.7981,1.0623,0;-2.0321,.4196,0;-.5,.866,0;1,0,0;2.5,-.866,0;1.5,-2.5981,0;2.5,-2.5981,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.883,-2.9195,0;-.883,-2.2767,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-1.1874,0;.25,-2.1651,0;1.75,-.433,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;4.0874,-1.9918,0;3.4446,-2.7579,0;4.1491,-2.6962,0;-3.8856,1.3221,0;-3.2428,2.0881,0;-3.9472,2.0265,0;-1.5874,-.6063,0;-.9447,.1598,0;-3.1195,.6793,0;-2.4767,1.4454,0;-2.3535,.0365,0;-1.7107,.8026,0;
Duplicates	CHEMBL100501;CHEMBL3349862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100501.sdf