CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100341 (364)

Formula C₁₃H₂₀O₅

MW 256.3

InChIKey OLFKQXWRXPLZJJ-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 6

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 2.48

logP 2.0048

PSA 53.99

MR 62.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.65297

PM7_Total_Energy_ev -3341.40238

PM7_Electronic_Energy_ev -24458.64807

PM7_Dipole_Debye 4.15737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 256.63

PM7_COSMO_Volue_cubic_ang 302.44

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 10.231

PM7_Global_Hardness_ev 5.1155

PM7_Global_Softness_ev 0.19548431238393119

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.278875

PM7_Electrophilicity_ev 2.5139392288143876

OPENEYE_Name (3~{S},4~{a}~{S},7~{R},7~{a}~{S},10~{R},11~{a}~{R})-3,7,10-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(C2CCC(CC23C(O1)OC(OO3)C)C)C

Canonical_SMILES C[C@@H]1OO[C@]23[C@@H](O1)OC(=O)[C@@H]([C@@H]3CC[C@H](C2)C)C

InChI 1/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3

InChI_3D 1S/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3/t7-,8-,9+,10+,12+,13-/m1/s1

AuxInfo 1/0/N:12,11,13,3,2,4,7,5,9,6,1,8,10,14,16,15,17,18/rA:38cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s4;;;s4s6s8;s5;s7;s9;d1;s1s8;s8s9;s9;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;-.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-.866,0;3,-1.7321,0;1,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;4.3406,-.6072,0;-.5,.866,0;1,0,0;2.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;1.75,-.433,0;3.383,-2.0534,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;

Duplicates CHEMBL100341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.sdf

Formula	C₁₃H₂₀O₅
MW	256.3
InChIKey	OLFKQXWRXPLZJJ-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	6
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	2.48
logP	2.0048
PSA	53.99
MR	62.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.65297
PM7_Total_Energy_ev	-3341.40238
PM7_Electronic_Energy_ev	-24458.64807
PM7_Dipole_Debye	4.15737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	256.63
PM7_COSMO_Volue_cubic_ang	302.44
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	10.231
PM7_Global_Hardness_ev	5.1155
PM7_Global_Softness_ev	0.19548431238393119
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.278875
PM7_Electrophilicity_ev	2.5139392288143876
OPENEYE_Name	(3~{S},4~{a}~{S},7~{R},7~{a}~{S},10~{R},11~{a}~{R})-3,7,10-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(C2CCC(CC23C(O1)OC(OO3)C)C)C
Canonical_SMILES	C[C@@H]1OO[C@]23[C@@H](O1)OC(=O)[C@@H]([C@@H]3CC[C@H](C2)C)C
InChI	1/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3
InChI_3D	1S/C13H20O5/c1-7-4-5-10-8(2)11(14)16-12-13(10,6-7)18-17-9(3)15-12/h7-10,12H,4-6H2,1-3H3/t7-,8-,9+,10+,12+,13-/m1/s1
AuxInfo	1/0/N:12,11,13,3,2,4,7,5,9,6,1,8,10,14,16,15,17,18/rA:38cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s4;;;s4s6s8;s5;s7;s9;d1;s1s8;s8s9;s9;s10s17;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;-.5,-2.5981,0;0,-3.4641,0;1.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;1,-3.4641,0;1.5,-.866,0;3,-1.7321,0;1,-1.7321,0;-1.266,-1.5088,0;.6961,-5.1875,0;4.3406,-.6072,0;-.5,.866,0;1,0,0;2.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.883,-2.2767,0;1.883,-2.9195,0;-.883,-.5446,0;.25,-2.1651,0;1.4698,-3.6351,0;1.75,-.433,0;3.383,-2.0534,0;-1.5874,-1.1258,0;-.9447,-1.8918,0;-1.6491,-1.8302,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;4.662,-.9902,0;4.0192,-.2242,0;4.7236,-.2858,0;
Duplicates	CHEMBL100341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100341.sdf