CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29605 (8728)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey MHVYWTXXZIFXDT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 51

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 1.88

logP 3.1654

PSA 63.6

MR 84.9778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.33156

PM7_Total_Energy_ev -3839.83303

PM7_Electronic_Energy_ev -32936.83233

PM7_Dipole_Debye 2.82747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 301.49

PM7_COSMO_Volue_cubic_ang 381.83

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 10.527

PM7_Global_Hardness_ev 5.2635

PM7_Global_Softness_ev 0.18998765080269783

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.315875

PM7_Electrophilicity_ev 2.081037356321839

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}]heptadecane-9-carboxylic acid

SMILES C1(=C)CC23CC1CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C

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

InChI 1/C19H24O4/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/h11-14H,1,3-9H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O4/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/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:3,19,6,7,8,9,10,5,11,1,12,14,13,15,4,2,16,17,18,21,23,20,22/E:(20,21)/F:3,19,6,7,8,9,10,5,11,1,12,14,13,15,4,2,16,17,18,23,21,20,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;s1s7s11;s4;s8;s13;s2s9s15;s5s11s13s14;s10s14s15;s16;d2;d4;s2s18;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;/rC: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;-.3242,1.0085,0;1.0321,-.2154,0;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;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;-.0167,-.4997,0;-.4952,-.0692,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;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 ChEBI29605

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	MHVYWTXXZIFXDT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	51
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	1.88
logP	3.1654
PSA	63.6
MR	84.9778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.33156
PM7_Total_Energy_ev	-3839.83303
PM7_Electronic_Energy_ev	-32936.83233
PM7_Dipole_Debye	2.82747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	301.49
PM7_COSMO_Volue_cubic_ang	381.83
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	10.527
PM7_Global_Hardness_ev	5.2635
PM7_Global_Softness_ev	0.18998765080269783
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.315875
PM7_Electrophilicity_ev	2.081037356321839
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}]heptadecane-9-carboxylic acid
SMILES	C1(=C)CC23CC1CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@@]2(C)C(=O)O3
InChI	1/C19H24O4/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/h11-14H,1,3-9H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O4/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/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:3,19,6,7,8,9,10,5,11,1,12,14,13,15,4,2,16,17,18,21,23,20,22/E:(20,21)/F:3,19,6,7,8,9,10,5,11,1,12,14,13,15,4,2,16,17,18,23,21,20,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;;s7;s6;s6;;s1s7s11;s4;s8;s13;s2s9s15;s5s11s13s14;s10s14s15;s16;d2;d4;s2s18;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s23;/rC: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;-.3242,1.0085,0;1.0321,-.2154,0;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;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;-.0167,-.4997,0;-.4952,-.0692,0;5.0988,.0183,0;4.6392,-.4316,0;3.7838,-.6495,0;3.1651,-.4766,0;-.7665,.7753,0;-.6305,1.4037,0;1.4563,-.4801,0;.8458,-.6794,0;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	ChEBI29605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29605.sdf