CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101397 (1473)

Formula C₁₃H₂₀O₅

MW 256.3

InChIKey KRPHXILVWRNPET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

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 2.83

logP 2.1489

PSA 53.99

MR 62.879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.8491

PM7_Total_Energy_ev -3341.53828

PM7_Electronic_Energy_ev -24589.37796

PM7_Dipole_Debye 4.09012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 254.94

PM7_COSMO_Volue_cubic_ang 302.18

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 2.4472046343371137

OPENEYE_Name (4~{a}~{S},7~{R},7~{a}~{S},11~{a}~{R})-3,3,7-trimethyl-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)C

Canonical_SMILES O=C1O[C@@H]2OC(C)(C)OO[C@@]32[C@H]([C@H]1C)CCCC3

InChI 1/C13H20O5/c1-8-9-6-4-5-7-13(9)11(15-10(8)14)16-12(2,3)17-18-13/h8-9,11H,4-7H2,1-3H3

InChI_3D 1S/C13H20O5/c1-8-9-6-4-5-7-13(9)11(15-10(8)14)16-12(2,3)17-18-13/h8-9,11H,4-7H2,1-3H3/t8-,9+,11-,13-/m1/s1

AuxInfo 1/0/N:11,12,13,2,3,4,5,6,7,1,8,10,9,14,15,16,18,17/E:(2,3)/rA:38cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s6;s10;s10;d1;s1s8;s8s10;s9;s10s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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;-1.266,-1.5088,0;4.3406,-.6072,0;3.766,-2.3748,0;-.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,-.5446,0;.25,-2.1651,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;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;

Duplicates CHEMBL101397;CHEMBL322245

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.sdf

Formula	C₁₃H₂₀O₅
MW	256.3
InChIKey	KRPHXILVWRNPET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
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	2.83
logP	2.1489
PSA	53.99
MR	62.879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.8491
PM7_Total_Energy_ev	-3341.53828
PM7_Electronic_Energy_ev	-24589.37796
PM7_Dipole_Debye	4.09012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	254.94
PM7_COSMO_Volue_cubic_ang	302.18
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	2.4472046343371137
OPENEYE_Name	(4~{a}~{S},7~{R},7~{a}~{S},11~{a}~{R})-3,3,7-trimethyl-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)C
Canonical_SMILES	O=C1O[C@@H]2OC(C)(C)OO[C@@]32[C@H]([C@H]1C)CCCC3
InChI	1/C13H20O5/c1-8-9-6-4-5-7-13(9)11(15-10(8)14)16-12(2,3)17-18-13/h8-9,11H,4-7H2,1-3H3
InChI_3D	1S/C13H20O5/c1-8-9-6-4-5-7-13(9)11(15-10(8)14)16-12(2,3)17-18-13/h8-9,11H,4-7H2,1-3H3/t8-,9+,11-,13-/m1/s1
AuxInfo	1/0/N:11,12,13,2,3,4,5,6,7,1,8,10,9,14,15,16,18,17/E:(2,3)/rA:38cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4s6;;s5s7s8;;s6;s10;s10;d1;s1s8;s8s10;s9;s10s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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;-1.266,-1.5088,0;4.3406,-.6072,0;3.766,-2.3748,0;-.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,-.5446,0;.25,-2.1651,0;1.75,-.433,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;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;
Duplicates	CHEMBL101397;CHEMBL322245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101397.sdf