CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27717 (7783)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey JLJLRLWOEMWYQK-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 1.2511

PSA 104.06

MR 87.3394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.94129

PM7_Total_Energy_ev -4430.20327

PM7_Electronic_Energy_ev -38560.06861

PM7_Dipole_Debye 3.95598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev 0.541

PM7_COSMO_Area_square_ang 315.15

PM7_COSMO_Volue_cubic_ang 406.18

PM7_Electron_Affinity_ev -0.541

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 10.4

PM7_Global_Hardness_ev 5.2

PM7_Global_Softness_ev 0.19230769230769232

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.3

PM7_Electrophilicity_ev 2.087142403846154

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-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(CCC2C45CCC(C(C4C3C(=O)O)(C(=O)O5)C)O)O

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

InChI 1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:3,19,6,7,8,9,5,10,1,12,14,11,13,4,2,16,17,15,18,24,21,23,20,25,22/E:(21,22)/F:3,19,6,7,8,9,5,10,1,12,14,11,13,4,2,16,17,15,18,24,23,21,20,25,22/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;s4;s6;s11;s7;s1s8s10;s2s13s14;s5s10s11s12;s9s12s13;s16;d2;d4;s2s18;s4;s14;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;/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;-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;-.0167,-.4997,0;-.4952,-.0692,0;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;1.3109,2.051,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;6.1677,1.4065,0;

Duplicates ChEBI27717;ChEBI142124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	JLJLRLWOEMWYQK-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	1.2511
PSA	104.06
MR	87.3394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.94129
PM7_Total_Energy_ev	-4430.20327
PM7_Electronic_Energy_ev	-38560.06861
PM7_Dipole_Debye	3.95598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	0.541
PM7_COSMO_Area_square_ang	315.15
PM7_COSMO_Volue_cubic_ang	406.18
PM7_Electron_Affinity_ev	-0.541
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	10.4
PM7_Global_Hardness_ev	5.2
PM7_Global_Softness_ev	0.19230769230769232
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.3
PM7_Electrophilicity_ev	2.087142403846154
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-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(CCC2C45CCC(C(C4C3C(=O)O)(C(=O)O5)C)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@@]2(C)C(=O)O3)O
InChI	1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:3,19,6,7,8,9,5,10,1,12,14,11,13,4,2,16,17,15,18,24,21,23,20,25,22/E:(21,22)/F:3,19,6,7,8,9,5,10,1,12,14,11,13,4,2,16,17,15,18,24,23,21,20,25,22/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s6;s7;;s4;s6;s11;s7;s1s8s10;s2s13s14;s5s10s11s12;s9s12s13;s16;d2;d4;s2s18;s4;s14;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;/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;-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;-.0167,-.4997,0;-.4952,-.0692,0;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;1.3109,2.051,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;6.1677,1.4065,0;
Duplicates	ChEBI27717;ChEBI142124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27717.sdf