CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29467 (8670)

Formula C₁₉H₂₂O₄

MW 314.38

InChIKey NJHXRWOUQCGQAV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.9414

PSA 63.6

MR 84.5038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.49656

PM7_Total_Energy_ev -3812.06286

PM7_Electronic_Energy_ev -32057.75116

PM7_Dipole_Debye 2.95111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 298.29

PM7_COSMO_Volue_cubic_ang 374.54

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 10.353

PM7_Global_Hardness_ev 5.1765

PM7_Global_Softness_ev 0.1931807205640877

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.294125

PM7_Electrophilicity_ev 2.223124335941273

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

SMILES C1=CC2(C(=O)OC3(C1)C2C(C45C3CCC(C4)C(=C)C5)C(=O)O)C

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

InChI 1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:5,19,1,9,10,2,7,8,11,3,12,14,13,15,6,4,16,17,18,21,23,20,22/E:(20,21)/F:5,19,1,9,10,2,7,8,11,3,12,14,13,15,6,4,16,17,18,23,21,20,22/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3;;s9;;s3s9s11;s6;s10;s13;s2s4s15;s8s11s13s14;s7s14s15;s16;d4;d6;s4s18;s6;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;/rC:;-.3242,1.0085,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;1.0321,-.2154,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;.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;-.3345,-.3717,0;-.8129,1.1143,0;5.4674,3.2772,0;6.0217,2.6118,0;1.4563,-.4801,0;.8458,-.6794,0;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;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;

Duplicates ChEBI29467

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.sdf

Formula	C₁₉H₂₂O₄
MW	314.38
InChIKey	NJHXRWOUQCGQAV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.9414
PSA	63.6
MR	84.5038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.49656
PM7_Total_Energy_ev	-3812.06286
PM7_Electronic_Energy_ev	-32057.75116
PM7_Dipole_Debye	2.95111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	298.29
PM7_COSMO_Volue_cubic_ang	374.54
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	10.353
PM7_Global_Hardness_ev	5.1765
PM7_Global_Softness_ev	0.1931807205640877
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.294125
PM7_Electrophilicity_ev	2.223124335941273
OPENEYE_Name	(1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},11~{R})-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-12-ene-9-carboxylic acid
SMILES	C1=CC2(C(=O)OC3(C1)C2C(C45C3CCC(C4)C(=C)C5)C(=O)O)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CC=C[C@@]2(C)C(=O)O3
InChI	1/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:5,19,1,9,10,2,7,8,11,3,12,14,13,15,6,4,16,17,18,21,23,20,22/E:(20,21)/F:5,19,1,9,10,2,7,8,11,3,12,14,13,15,6,4,16,17,18,23,21,20,22/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3;;s9;;s3s9s11;s6;s10;s13;s2s4s15;s8s11s13s14;s7s14s15;s16;d4;d6;s4s18;s6;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;/rC:;-.3242,1.0085,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;1.0321,-.2154,0;3.767,2.4326,0;4.6012,.067,0;3.5776,-.194,0;3.775,.7389,0;4.8844,1.0855,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;.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;-.3345,-.3717,0;-.8129,1.1143,0;5.4674,3.2772,0;6.0217,2.6118,0;1.4563,-.4801,0;.8458,-.6794,0;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;5.3824,1.0414,0;2.6022,2.5692,0;2.6449,.0964,0;1.081,1.1913,0;.3268,3.6066,0;-.6258,3.3022,0;-.3017,3.9307,0;1.559,4.257,0;
Duplicates	ChEBI29467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29467.sdf