CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32903 (10426)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey SEEGHKWOBVVBTQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.9122

PSA 83.83

MR 85.6656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.27306

PM7_Total_Energy_ev -4107.05946

PM7_Electronic_Energy_ev -34698.47595

PM7_Dipole_Debye 2.49604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 305.14

PM7_COSMO_Volue_cubic_ang 386.59

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.839

PM7_Global_Hardness_ev 4.9195

PM7_Global_Softness_ev 0.20327269031405631

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.229875

PM7_Electrophilicity_ev 2.5842876562658805

OPENEYE_Name (1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-12-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

SMILES C1=CC23C4CCC5C(=C)CC4(C5)C(C2C(C1O)(C(=O)O3)C)C(=O)O

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

InChI 1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:5,19,8,9,1,2,7,10,3,12,14,11,13,15,6,4,17,18,16,24,21,23,20,22/E:(21,22)/F:5,19,8,9,1,2,7,10,3,12,14,11,13,15,6,4,17,18,16,24,23,21,20,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;;s8;;s1;s3s8s10;s6;s9;s13;s2s14s15;s4s11s15;s7s10s13s14;s17;d4;d6;s4s16;s6;s11;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;/rC:;1.0321,-.2154,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;-.3242,1.0085,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;1.7403,.5694,0;.3833,1.7875,0;3.1243,1.5749,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;-.3345,-.3717,0;1.1872,-.6907,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;3.9799,.2828,0;3.3466,.481,0;-.6305,1.4037,0;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;

Duplicates ChEBI32903

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	SEEGHKWOBVVBTQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.9122
PSA	83.83
MR	85.6656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.27306
PM7_Total_Energy_ev	-4107.05946
PM7_Electronic_Energy_ev	-34698.47595
PM7_Dipole_Debye	2.49604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	305.14
PM7_COSMO_Volue_cubic_ang	386.59
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.839
PM7_Global_Hardness_ev	4.9195
PM7_Global_Softness_ev	0.20327269031405631
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.229875
PM7_Electrophilicity_ev	2.5842876562658805
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},11~{S},12~{S})-12-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
SMILES	C1=CC23C4CCC5C(=C)CC4(C5)C(C2C(C1O)(C(=O)O3)C)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O
InChI	1/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:5,19,8,9,1,2,7,10,3,12,14,11,13,15,6,4,17,18,16,24,21,23,20,22/E:(21,22)/F:5,19,8,9,1,2,7,10,3,12,14,11,13,15,6,4,17,18,16,24,23,21,20,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;;s8;;s1;s3s8s10;s6;s9;s13;s2s14s15;s4s11s15;s7s10s13s14;s17;d4;d6;s4s16;s6;s11;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s23;s24;/rC:;1.0321,-.2154,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;-.3242,1.0085,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;1.7403,.5694,0;.3833,1.7875,0;3.1243,1.5749,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;-.3345,-.3717,0;1.1872,-.6907,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;3.9799,.2828,0;3.3466,.481,0;-.6305,1.4037,0;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;
Duplicates	ChEBI32903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32903.sdf