CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196101_s0 (2538856)

Formula C₁₇H₂₀O₅

MW 304.34

InChIKey WRHXICCDQQMINE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.49

PSA 64.99

MR 79.6943

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.37993

PM7_Total_Energy_ev -3831.49158

PM7_Electronic_Energy_ev -30122.1506

PM7_Dipole_Debye 4.02329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 294.85

PM7_COSMO_Volue_cubic_ang 361.79

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.856059991321328

OPENEYE_Name (4~{a}~{S},10~{b}~{R})-10~{b}-[(~{Z})-3-hydroxy-1-methyl-prop-1-enyl]-3,3-dimethyl-4~{a},5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one

SMILES c1ccc2c(c1)C(=O)CC3C2(OOC(O3)(C)C)C(=CCO)C

Canonical_SMILES OC/C=C([C@]12OOC(O[C@H]1CC(=O)c1c2cccc1)(C)C)/C

InChI 1/C17H20O5/c1-11(8-9-18)17-13-7-5-4-6-12(13)14(19)10-15(17)20-16(2,3)21-22-17/h4-8,15,18H,9-10H2,1-3H3

InChI_3D 1S/C17H20O5/c1-11(8-9-18)17-13-7-5-4-6-12(13)14(19)10-15(17)20-16(2,3)21-22-17/h4-8,15,18H,9-10H2,1-3H3/b11-8-/t15-,17+/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,8,17,10,9,5,6,7,11,13,12,22,18,19,21,20/E:(2,3)/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;s10;s6s9s11;;s9;s13;s13;s8;d7;s11s13;s12;s13s20;s17;s1;s2;s3;s4;s8;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;2.0203,1.7335,0;1.1351,-1.527,0;2.1351,-1.5337,0;3.0288,1.7326,0;3.5288,.8513,0;3.0202,-.024,0;5.0414,-.0275,0;2.6293,-2.403,0;6.3865,1.092,0;6.3782,-1.1569,0;.6294,-2.3897,0;1.5231,2.6011,0;4.5383,.8534,0;3.5212,-.8973,0;4.5328,-.9029,0;.1236,-3.2524,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;.888,-1.0924,0;2.9435,2.2253,0;3.4995,1.9011,0;3.7786,.4182,0;3.064,-2.1559,0;2.1947,-2.6501,0;2.8765,-2.8377,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.0607,-2.6426,0;.1981,-2.1368,0;.3707,-3.687,0;

Duplicates CHEMBL5196101_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.sdf

Formula	C₁₇H₂₀O₅
MW	304.34
InChIKey	WRHXICCDQQMINE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.49
PSA	64.99
MR	79.6943
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.37993
PM7_Total_Energy_ev	-3831.49158
PM7_Electronic_Energy_ev	-30122.1506
PM7_Dipole_Debye	4.02329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	294.85
PM7_COSMO_Volue_cubic_ang	361.79
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.856059991321328
OPENEYE_Name	(4~{a}~{S},10~{b}~{R})-10~{b}-[(~{Z})-3-hydroxy-1-methyl-prop-1-enyl]-3,3-dimethyl-4~{a},5-dihydrobenzo[h][1,2,4]benzotrioxin-6-one
SMILES	c1ccc2c(c1)C(=O)CC3C2(OOC(O3)(C)C)C(=CCO)C
Canonical_SMILES	OC/C=C([C@]12OOC(O[C@H]1CC(=O)c1c2cccc1)(C)C)/C
InChI	1/C17H20O5/c1-11(8-9-18)17-13-7-5-4-6-12(13)14(19)10-15(17)20-16(2,3)21-22-17/h4-8,15,18H,9-10H2,1-3H3
InChI_3D	1S/C17H20O5/c1-11(8-9-18)17-13-7-5-4-6-12(13)14(19)10-15(17)20-16(2,3)21-22-17/h4-8,15,18H,9-10H2,1-3H3/b11-8-/t15-,17+/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,8,17,10,9,5,6,7,11,13,12,22,18,19,21,20/E:(2,3)/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;s10;s6s9s11;;s9;s13;s13;s8;d7;s11s13;s12;s13s20;s17;s1;s2;s3;s4;s8;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;2.0203,1.7335,0;1.1351,-1.527,0;2.1351,-1.5337,0;3.0288,1.7326,0;3.5288,.8513,0;3.0202,-.024,0;5.0414,-.0275,0;2.6293,-2.403,0;6.3865,1.092,0;6.3782,-1.1569,0;.6294,-2.3897,0;1.5231,2.6011,0;4.5383,.8534,0;3.5212,-.8973,0;4.5328,-.9029,0;.1236,-3.2524,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;.888,-1.0924,0;2.9435,2.2253,0;3.4995,1.9011,0;3.7786,.4182,0;3.064,-2.1559,0;2.1947,-2.6501,0;2.8765,-2.8377,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.0607,-2.6426,0;.1981,-2.1368,0;.3707,-3.687,0;
Duplicates	CHEMBL5196101_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196101_s0.sdf