CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28861 (8453)

Formula C₁₉H₂₄O₇

MW 364.39

InChIKey WZRRJZYYGOOHRC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP 0.2219

PSA 124.29

MR 88.5012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.91406

PM7_Total_Energy_ev -4725.40088

PM7_Electronic_Energy_ev -41331.42808

PM7_Dipole_Debye 2.87307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 322.33

PM7_COSMO_Volue_cubic_ang 415.71

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 10.388

PM7_Global_Hardness_ev 5.194

PM7_Global_Softness_ev 0.19252984212552945

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.2985

PM7_Electrophilicity_ev 2.163754428186369

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{R},13~{S})-5,12,13-trihydroxy-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(CCC2C45CC(C(C(C4C3C(=O)O)(C(=O)O5)C)O)O)O

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

InChI 1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

AuxInfo 1/1/N:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,25,21,23,20,26,22/E:(22,23)/F:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,25,23,21,20,26,22/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;s4;s6;s10;s8;s13;s1s7s9;s2s12s14;s5s9s10s11;s8s11s12;s16;d2;d4;s2s18;s4;s13;s14;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;s26;/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;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;;-.3242,1.0085,0;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;-.0586,-1.749,0;-1.8722,.1924,0;5.8805,.9972,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;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;-.4952,-.0692,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;-2.2953,.4588,0;6.1677,1.4065,0;

Duplicates ChEBI28861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.sdf

Formula	C₁₉H₂₄O₇
MW	364.39
InChIKey	WZRRJZYYGOOHRC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	0.2219
PSA	124.29
MR	88.5012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.91406
PM7_Total_Energy_ev	-4725.40088
PM7_Electronic_Energy_ev	-41331.42808
PM7_Dipole_Debye	2.87307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	322.33
PM7_COSMO_Volue_cubic_ang	415.71
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	10.388
PM7_Global_Hardness_ev	5.194
PM7_Global_Softness_ev	0.19252984212552945
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.2985
PM7_Electrophilicity_ev	2.163754428186369
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{R},13~{S})-5,12,13-trihydroxy-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(CCC2C45CC(C(C(C4C3C(=O)O)(C(=O)O5)C)O)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@@H]([C@@H]([C@@]2(C)C(=O)O3)O)O
InChI	1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
AuxInfo	1/1/N:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,25,21,23,20,26,22/E:(22,23)/F:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,25,23,21,20,26,22/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;s4;s6;s10;s8;s13;s1s7s9;s2s12s14;s5s9s10s11;s8s11s12;s16;d2;d4;s2s18;s4;s13;s14;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;s26;/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;1.0321,-.2154,0;3.775,.7389,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;;-.3242,1.0085,0;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;-.0586,-1.749,0;-1.8722,.1924,0;5.8805,.9972,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;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;-.4952,-.0692,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;-2.2953,.4588,0;6.1677,1.4065,0;
Duplicates	ChEBI28861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28861.sdf