CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27742 (7794)

Formula C₁₉H₂₄O₅

MW 332.4

InChIKey OXFPYCSNYOFUCH-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.2803

PSA 83.83

MR 86.1776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.564

PM7_Total_Energy_ev -4135.05151

PM7_Electronic_Energy_ev -35759.44078

PM7_Dipole_Debye 3.81577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev 0.463

PM7_COSMO_Area_square_ang 308.29

PM7_COSMO_Volue_cubic_ang 395.53

PM7_Electron_Affinity_ev -0.463

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 2.141244048771047

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{R})-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

SMILES C1(=C)CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)O3

InChI 1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:3,19,6,7,9,10,8,5,11,1,13,12,14,4,2,16,17,15,18,21,23,20,24,22/E:(20,21)/F:3,19,6,7,9,10,8,5,11,1,13,12,14,4,2,16,17,15,18,23,21,20,24,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;s4;s7;s12;s1s8s11;s2s9s14;s5s11s12s13;s10s13s14;s16;d2;d4;s2s18;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s23;s24;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;;3.5776,-.194,0;4.6012,.067,0;-.3242,1.0085,0;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;5.8805,.9972,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;-.0167,-.4997,0;-.4952,-.0692,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;6.1677,1.4065,0;

Duplicates ChEBI27742

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.sdf

Formula	C₁₉H₂₄O₅
MW	332.4
InChIKey	OXFPYCSNYOFUCH-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.2803
PSA	83.83
MR	86.1776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.564
PM7_Total_Energy_ev	-4135.05151
PM7_Electronic_Energy_ev	-35759.44078
PM7_Dipole_Debye	3.81577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	0.463
PM7_COSMO_Area_square_ang	308.29
PM7_COSMO_Volue_cubic_ang	395.53
PM7_Electron_Affinity_ev	-0.463
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	2.141244048771047
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{R})-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)O3
InChI	1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:3,19,6,7,9,10,8,5,11,1,13,12,14,4,2,16,17,15,18,21,23,20,24,22/E:(20,21)/F:3,19,6,7,9,10,8,5,11,1,13,12,14,4,2,16,17,15,18,23,21,20,24,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;s4;s7;s12;s1s8s11;s2s9s14;s5s11s12s13;s10s13s14;s16;d2;d4;s2s18;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s23;s24;/rC:4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;;3.5776,-.194,0;4.6012,.067,0;-.3242,1.0085,0;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;5.8805,.9972,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;-.0167,-.4997,0;-.4952,-.0692,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;6.1677,1.4065,0;
Duplicates	ChEBI27742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27742.sdf