CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199023 (2541971)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey ZWEPBJKMGSZZLH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.0184

PSA 55.76

MR 92.012

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.45449

PM7_Total_Energy_ev -3838.99167

PM7_Electronic_Energy_ev -30199.34825

PM7_Dipole_Debye 3.37755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 345.5

PM7_COSMO_Volue_cubic_ang 412.12

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 2.481516809908999

OPENEYE_Name methyl 2-[(2~{S})-6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]acetate

SMILES c1c2c(c(cc1O)CC(=O)OC)OC(C=C2)(C)CCC=C(C)C

Canonical_SMILES COC(=O)Cc1cc(O)cc2c1O[C@@](C)(CCC=C(C)C)C=C2

InChI 1/C19H24O4/c1-13(2)6-5-8-19(3)9-7-14-10-16(20)11-15(18(14)23-19)12-17(21)22-4/h6-7,9-11,20H,5,8,12H2,1-4H3

InChI_3D 1S/C19H24O4/c1-13(2)6-5-8-19(3)9-7-14-10-16(20)11-15(18(14)23-19)12-17(21)22-4/h6-7,9-11,20H,5,8,12H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:13,14,15,16,18,9,7,19,8,1,2,17,10,3,4,6,11,5,12,22,20,23,21/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;d7;;d9;;s8;s10;s10;s12;;s4s11;s9;s12s18;d11;s5s12;s6;s11s16;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;6.7709,-.4638,0;.8673,3.5138,0;3.4774,1.0034,0;6.1266,-1.2285,0;7.7554,-.6394,0;4.0803,2.6463,0;.0007,5.0135,0;.8676,2.5138,0;5.4463,.6522,0;4.4619,.8278,0;1.7331,4.0141,0;2.6052,1.5109,0;-.8653,-.5013,0;.0011,4.0135,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.7529,.859,0;5.7442,-.9064,0;6.509,-1.5507,0;5.8045,-1.6109,0;7.6676,-1.1316,0;7.8432,-.1472,0;8.2476,-.7272,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;.3676,2.5136,0;1.3676,2.514,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;

Duplicates CHEMBL5199023

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	ZWEPBJKMGSZZLH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.0184
PSA	55.76
MR	92.012
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.45449
PM7_Total_Energy_ev	-3838.99167
PM7_Electronic_Energy_ev	-30199.34825
PM7_Dipole_Debye	3.37755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	345.5
PM7_COSMO_Volue_cubic_ang	412.12
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	2.481516809908999
OPENEYE_Name	methyl 2-[(2~{S})-6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]acetate
SMILES	c1c2c(c(cc1O)CC(=O)OC)OC(C=C2)(C)CCC=C(C)C
Canonical_SMILES	COC(=O)Cc1cc(O)cc2c1O[C@@](C)(CCC=C(C)C)C=C2
InChI	1/C19H24O4/c1-13(2)6-5-8-19(3)9-7-14-10-16(20)11-15(18(14)23-19)12-17(21)22-4/h6-7,9-11,20H,5,8,12H2,1-4H3
InChI_3D	1S/C19H24O4/c1-13(2)6-5-8-19(3)9-7-14-10-16(20)11-15(18(14)23-19)12-17(21)22-4/h6-7,9-11,20H,5,8,12H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:13,14,15,16,18,9,7,19,8,1,2,17,10,3,4,6,11,5,12,22,20,23,21/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;d7;;d9;;s8;s10;s10;s12;;s4s11;s9;s12s18;d11;s5s12;s6;s11s16;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;6.7709,-.4638,0;.8673,3.5138,0;3.4774,1.0034,0;6.1266,-1.2285,0;7.7554,-.6394,0;4.0803,2.6463,0;.0007,5.0135,0;.8676,2.5138,0;5.4463,.6522,0;4.4619,.8278,0;1.7331,4.0141,0;2.6052,1.5109,0;-.8653,-.5013,0;.0011,4.0135,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.7529,.859,0;5.7442,-.9064,0;6.509,-1.5507,0;5.8045,-1.6109,0;7.6676,-1.1316,0;7.8432,-.1472,0;8.2476,-.7272,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;.3676,2.5136,0;1.3676,2.514,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5199023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199023.sdf