CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28040 (7989)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey BKBYHSYZKIAJDA-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 -253.17789

PM7_Total_Energy_ev -4430.3048

PM7_Electronic_Energy_ev -38332.91146

PM7_Dipole_Debye 2.78851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 317.92

PM7_COSMO_Volue_cubic_ang 407.27

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 10.315

PM7_Global_Hardness_ev 5.1575

PM7_Global_Softness_ev 0.19389238972370335

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.289375

PM7_Electrophilicity_ev 2.2034955162384877

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

Canonical_SMILES O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C

InChI 1/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(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/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(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:3,19,6,7,5,8,9,10,1,14,12,11,13,4,2,16,17,15,18,24,21,23,20,25,22/E:(21,22)/F:3,19,6,7,5,8,9,10,1,14,12,11,13,4,2,16,17,15,18,24,23,21,20,25,22/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;;s4;s6;s11;s8s9;s1s7s10;s2s8s13;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;-.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;-.0586,-1.749,0;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;-.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;1.3109,2.051,0;-.4952,-.0692,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;6.1677,1.4065,0;

Duplicates ChEBI28040

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	BKBYHSYZKIAJDA-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	-253.17789
PM7_Total_Energy_ev	-4430.3048
PM7_Electronic_Energy_ev	-38332.91146
PM7_Dipole_Debye	2.78851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	317.92
PM7_COSMO_Volue_cubic_ang	407.27
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	10.315
PM7_Global_Hardness_ev	5.1575
PM7_Global_Softness_ev	0.19389238972370335
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.289375
PM7_Electrophilicity_ev	2.2034955162384877
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{R},13~{R})-5,13-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(CCC2C45CC(CC(C4C3C(=O)O)(C(=O)O5)C)O)O
Canonical_SMILES	O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C
InChI	1/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(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/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(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:3,19,6,7,5,8,9,10,1,14,12,11,13,4,2,16,17,15,18,24,21,23,20,25,22/E:(21,22)/F:3,19,6,7,5,8,9,10,1,14,12,11,13,4,2,16,17,15,18,24,23,21,20,25,22/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s6;;;;s4;s6;s11;s8s9;s1s7s10;s2s8s13;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;-.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;-.0586,-1.749,0;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;-.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;1.3109,2.051,0;-.4952,-.0692,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;-.4997,-1.9844,0;6.1677,1.4065,0;
Duplicates	ChEBI28040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28040.sdf