CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29602 (8725)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey XNBWKKYPKJHUKD-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.2675

PSA 96.36

MR 85.1486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.71999

PM7_Total_Energy_ev -4401.77939

PM7_Electronic_Energy_ev -37777.65978

PM7_Dipole_Debye 2.25599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.421

PM7_COSMO_Area_square_ang 308.69

PM7_COSMO_Volue_cubic_ang 395.89

PM7_Electron_Affinity_ev -0.421

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 2.1823830111164813

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{R},14~{S})-5-hydroxy-11-methyl-6-methylene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid

SMILES C1(=C)CC23CC1(CCC2C45CC6C(O6)C(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)C[C@H]1[C@@H]([C@@]2(C)C(=O)O3)O1

InChI 1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

AuxInfo 1/1/N:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,21,24,20,25,23,22/E:(20,21)/F:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,21,20,25,23,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;s4;s6;s10;s8;s13;s1s7s9;s2s12s14;s5s9s10s11;s8s11s12;s16;d2;d4;s2s18;s13s14;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s24;s25;/rC:;-.0698,-8.2492,0;-.4339,.901,0;-2.875,-6.0522,0;-.6235,-.7818,0;-.029,-4.7261,0;-.2515,-3.7512,0;.5701,-6.8657,0;-1.2272,-2.3201,0;-1.9615,-6.459,0;-.6525,-5.5079,0;-1.1525,-7.0468,0;.6746,-7.8602,0;-.1344,-8.448,0;-1.1525,-3.3173,0;-1.0479,-8.0413,0;-.401,-1.7568,0;-.3435,-6.459,0;-1.857,-8.6291,0;.3369,-9.1627,0;-3.6841,-6.64,0;.4302,-7.3832,0;.7791,-8.8548,0;-2.9796,-5.0577,0;-1.1525,-4.3173,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;.4215,-4.5092,0;.2828,-5.117,0;-.1402,-3.2637,0;.2485,-3.7512,0;.691,-6.3806,0;1.0689,-6.9006,0;-1.7117,-2.4435,0;-1.4329,-1.8643,0;-2.2115,-6.892,0;-.9464,-5.9124,0;-.6957,-7.2501,0;1.1719,-7.808,0;-.3378,-8.9048,0;-1.5631,-9.0336,0;-2.1509,-8.2246,0;-2.2615,-8.923,0;-3.4363,-4.8544,0;-1.5855,-4.5673,0;

Duplicates ChEBI29602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	XNBWKKYPKJHUKD-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.2675
PSA	96.36
MR	85.1486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.71999
PM7_Total_Energy_ev	-4401.77939
PM7_Electronic_Energy_ev	-37777.65978
PM7_Dipole_Debye	2.25599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.421
PM7_COSMO_Area_square_ang	308.69
PM7_COSMO_Volue_cubic_ang	395.89
PM7_Electron_Affinity_ev	-0.421
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	2.1823830111164813
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{R},14~{S})-5-hydroxy-11-methyl-6-methylene-17-oxo-13,16-dioxahexacyclo[9.4.2.1^{5,8}.0^{1,10}.0^{2,8}.0^{12,14}]octadecane-9-carboxylic acid
SMILES	C1(=C)CC23CC1(CCC2C45CC6C(O6)C(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)C[C@H]1[C@@H]([C@@]2(C)C(=O)O3)O1
InChI	1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
AuxInfo	1/1/N:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,21,24,20,25,23,22/E:(20,21)/F:3,19,6,7,5,8,9,1,13,11,10,12,14,4,2,16,17,15,18,24,21,20,25,23,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;s4;s6;s10;s8;s13;s1s7s9;s2s12s14;s5s9s10s11;s8s11s12;s16;d2;d4;s2s18;s13s14;s4;s15;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s24;s25;/rC:;-.0698,-8.2492,0;-.4339,.901,0;-2.875,-6.0522,0;-.6235,-.7818,0;-.029,-4.7261,0;-.2515,-3.7512,0;.5701,-6.8657,0;-1.2272,-2.3201,0;-1.9615,-6.459,0;-.6525,-5.5079,0;-1.1525,-7.0468,0;.6746,-7.8602,0;-.1344,-8.448,0;-1.1525,-3.3173,0;-1.0479,-8.0413,0;-.401,-1.7568,0;-.3435,-6.459,0;-1.857,-8.6291,0;.3369,-9.1627,0;-3.6841,-6.64,0;.4302,-7.3832,0;.7791,-8.8548,0;-2.9796,-5.0577,0;-1.1525,-4.3173,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;.4215,-4.5092,0;.2828,-5.117,0;-.1402,-3.2637,0;.2485,-3.7512,0;.691,-6.3806,0;1.0689,-6.9006,0;-1.7117,-2.4435,0;-1.4329,-1.8643,0;-2.2115,-6.892,0;-.9464,-5.9124,0;-.6957,-7.2501,0;1.1719,-7.808,0;-.3378,-8.9048,0;-1.5631,-9.0336,0;-2.1509,-8.2246,0;-2.2615,-8.923,0;-3.4363,-4.8544,0;-1.5855,-4.5673,0;
Duplicates	ChEBI29602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29602.sdf