CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185854 (100440)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey FSLMGODKGHHERM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.7816

PSA 54.37

MR 95.4818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.58096

PM7_Total_Energy_ev -3693.04103

PM7_Electronic_Energy_ev -27072.28733

PM7_Dipole_Debye 5.91235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 378.34

PM7_COSMO_Volue_cubic_ang 422.64

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.183299759020451

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-(2-acetyl-5,5-dimethyl-cyclopenten-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid

SMILES C1(=C(CCC1(C)C)C(=O)C)C=CC(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(CCC1(C)C)C(=O)C

InChI 1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

AuxInfo 1/1/N:17,18,16,19,20,5,7,6,4,3,13,14,8,10,11,9,2,1,12,15,21,22,23/E:(4,5)(22,23)/F:17,18,16,19,20,5,7,6,4,3,13,14,8,10,11,9,2,1,12,15,21,23,22/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s2;s4w7;s6w8;s8;s2;s13;s1s14;s9;s10;s11;s15;s15;d9;d12;s12;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-1.0014,0,0;;-2.0319,-1.4144,0;-3.0263,-1.3086,0;-3.7985,-3.8391,0;-3.393,-4.7532,0;-3.2096,-3.0309,0;-4.9762,-5.4556,0;.5869,-.8097,0;-3.6151,-2.1168,0;-3.9818,-5.5614,0;-5.5651,-6.2638,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;1.5815,-.7063,0;-4.6095,-2.011,0;-3.5763,-6.4755,0;-2.2217,.5457,0;-2.185,2.4662,0;.1791,-1.7228,0;-5.1595,-7.1779,0;-6.5594,-6.158,0;-1.8291,-1.8715,0;-3.229,-.8515,0;-4.2957,-3.7862,0;-2.8958,-4.8061,0;-2.7124,-3.0838,0;-5.179,-4.9986,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;1.6332,-1.2036,0;2.0788,-.6546,0;1.5298,-.209,0;-4.5566,-1.5138,0;-4.6624,-2.5081,0;-5.1067,-1.958,0;-4.0333,-6.6783,0;-3.1192,-6.2728,0;-3.3735,-6.9326,0;-2.0186,.0888,0;-2.6786,.3427,0;-2.4248,1.0026,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;-6.8539,-6.5621,0;

Duplicates ChEBI185854

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	FSLMGODKGHHERM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.7816
PSA	54.37
MR	95.4818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.58096
PM7_Total_Energy_ev	-3693.04103
PM7_Electronic_Energy_ev	-27072.28733
PM7_Dipole_Debye	5.91235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	378.34
PM7_COSMO_Volue_cubic_ang	422.64
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.183299759020451
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-(2-acetyl-5,5-dimethyl-cyclopenten-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
SMILES	C1(=C(CCC1(C)C)C(=O)C)C=CC(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/C=C/C1=C(CCC1(C)C)C(=O)C
InChI	1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
AuxInfo	1/1/N:17,18,16,19,20,5,7,6,4,3,13,14,8,10,11,9,2,1,12,15,21,22,23/E:(4,5)(22,23)/F:17,18,16,19,20,5,7,6,4,3,13,14,8,10,11,9,2,1,12,15,21,23,22/E:(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s2;s4w7;s6w8;s8;s2;s13;s1s14;s9;s10;s11;s15;s15;d9;d12;s12;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-1.0014,0,0;;-2.0319,-1.4144,0;-3.0263,-1.3086,0;-3.7985,-3.8391,0;-3.393,-4.7532,0;-3.2096,-3.0309,0;-4.9762,-5.4556,0;.5869,-.8097,0;-3.6151,-2.1168,0;-3.9818,-5.5614,0;-5.5651,-6.2638,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;1.5815,-.7063,0;-4.6095,-2.011,0;-3.5763,-6.4755,0;-2.2217,.5457,0;-2.185,2.4662,0;.1791,-1.7228,0;-5.1595,-7.1779,0;-6.5594,-6.158,0;-1.8291,-1.8715,0;-3.229,-.8515,0;-4.2957,-3.7862,0;-2.8958,-4.8061,0;-2.7124,-3.0838,0;-5.179,-4.9986,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;1.6332,-1.2036,0;2.0788,-.6546,0;1.5298,-.209,0;-4.5566,-1.5138,0;-4.6624,-2.5081,0;-5.1067,-1.958,0;-4.0333,-6.6783,0;-3.1192,-6.2728,0;-3.3735,-6.9326,0;-2.0186,.0888,0;-2.6786,.3427,0;-2.4248,1.0026,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;-6.8539,-6.5621,0;
Duplicates	ChEBI185854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185854.sdf