CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36774 (11964)

Formula C₁₉H₂₆O₆

MW 350.41

InChIKey OJDCBRZJXYBPFZ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

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 0.05

logP 1.331

PSA 104.06

MR 87.8134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.20214

PM7_Total_Energy_ev -4457.99671

PM7_Electronic_Energy_ev -39450.37703

PM7_Dipole_Debye 4.19022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.458

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 316.1

PM7_COSMO_Volue_cubic_ang 409.83

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 10.458

PM7_Energy_Gap_ev 11.098

PM7_Global_Hardness_ev 5.549

PM7_Global_Softness_ev 0.18021265092809516

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.38725

PM7_Electrophilicity_ev 2.171407550910074

OPENEYE_Name (1~{R},2~{R},5~{R},6~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

SMILES C1(=O)C2(C3C(C45CC(CCC4C3(O1)CCC2O)C(C5)(C)O)C(=O)O)C

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

InChI 1/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1

AuxInfo 1/1/N:19,18,3,4,5,6,7,8,10,11,13,9,12,2,1,17,14,15,16,24,21,23,20,25,22/E:(21,22)/F:19,18,3,4,5,6,7,8,10,11,13,9,12,2,1,17,14,15,16,24,23,21,20,25,22/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s14;s17;d1;d2;s1s16;s2;s13;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:.0477,.8455,0;1.5944,2.9346,0;4.6012,.067,0;3.5776,-.194,0;;1.0321,-.2154,0;3.775,.7389,0;3.767,2.4326,0;2.269,2.1964,0;4.8844,1.0855,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;6.5334,2.0935,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;4.9361,3.1328,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;3.3333,2.6814,0;3.961,2.8934,0;2.6022,2.5692,0;5.3824,1.0414,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;6.5479,2.5933,0;6.5188,1.5937,0;7.0332,2.079,0;1.559,4.257,0;-2.2953,.4588,0;5.4021,3.3141,0;

Duplicates ChEBI36774

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.sdf

Formula	C₁₉H₂₆O₆
MW	350.41
InChIKey	OJDCBRZJXYBPFZ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
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	0.05
logP	1.331
PSA	104.06
MR	87.8134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.20214
PM7_Total_Energy_ev	-4457.99671
PM7_Electronic_Energy_ev	-39450.37703
PM7_Dipole_Debye	4.19022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.458
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	316.1
PM7_COSMO_Volue_cubic_ang	409.83
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	10.458
PM7_Energy_Gap_ev	11.098
PM7_Global_Hardness_ev	5.549
PM7_Global_Softness_ev	0.18021265092809516
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.38725
PM7_Electrophilicity_ev	2.171407550910074
OPENEYE_Name	(1~{R},2~{R},5~{R},6~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
SMILES	C1(=O)C2(C3C(C45CC(CCC4C3(O1)CCC2O)C(C5)(C)O)C(=O)O)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@@]51C[C@H]([C@](C5)(C)O)CC4)CC[C@@H]([C@@]2(C)C(=O)O3)O
InChI	1/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1
AuxInfo	1/1/N:19,18,3,4,5,6,7,8,10,11,13,9,12,2,1,17,14,15,16,24,21,23,20,25,22/E:(21,22)/F:19,18,3,4,5,6,7,8,10,11,13,9,12,2,1,17,14,15,16,24,23,21,20,25,22/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;s2;s3s7;s4;s9;s5;s1s12s13;s7s8s9s11;s6s11s12;s8s10;s14;s17;d1;d2;s1s16;s2;s13;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:.0477,.8455,0;1.5944,2.9346,0;4.6012,.067,0;3.5776,-.194,0;;1.0321,-.2154,0;3.775,.7389,0;3.767,2.4326,0;2.269,2.1964,0;4.8844,1.0855,0;2.8411,.5563,0;1.4163,1.5622,0;-.3242,1.0085,0;.3833,1.7875,0;3.1243,1.5749,0;1.7403,.5694,0;4.7841,2.1444,0;-.1495,3.4544,0;6.5334,2.0935,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;4.9361,3.1328,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.0167,-.4997,0;-.4952,-.0692,0;1.4563,-.4801,0;.8458,-.6794,0;3.9799,.2828,0;3.3466,.481,0;3.3333,2.6814,0;3.961,2.8934,0;2.6022,2.5692,0;5.3824,1.0414,0;2.6449,.0964,0;1.3109,2.051,0;-.6305,1.4037,0;-.6257,3.3022,0;.3268,3.6067,0;-.3017,3.9307,0;6.5479,2.5933,0;6.5188,1.5937,0;7.0332,2.079,0;1.559,4.257,0;-2.2953,.4588,0;5.4021,3.3141,0;
Duplicates	ChEBI36774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36774.sdf