CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192961 (106444)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey ZLXLLWHVBPUBML-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 1

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 4.41

logP 5.0056

PSA 54.37

MR 96.2158

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.13931

PM7_Total_Energy_ev -3720.13111

PM7_Electronic_Energy_ev -29041.62557

PM7_Dipole_Debye 4.01132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 366.21

PM7_COSMO_Volue_cubic_ang 448.9

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 3.0713229070837165

OPENEYE_Name 4-[(1~{S},5~{E})-4-oxo-5-[(2~{E},5~{Z})-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid

SMILES C1=CC(C(=CC=CCC=CCCCCC)C1=O)CCCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=C/C=C/1[C@@H](CCCC(=O)O)C=CC1=O

InChI 1/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1

AuxInfo 1/1/N:12,17,20,18,14,9,8,13,7,6,19,16,5,15,2,1,11,4,3,10,21,22,23/E:(22,23)/F:12,17,20,18,14,9,8,13,7,6,19,16,5,15,2,1,11,4,3,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;s2s4;;s7s8;s9;s10;s11;s12;s14;s15s16;s17s18;d3;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;-2.1027,5.0386,0;-2.968,4.5373,0;5.6493,-.9872,0;1.3131,.9519,0;-7.3019,7.0307,0;-1.2359,4.5399,0;-3.8348,5.036,0;4.7364,-.579,0;2.9106,.2375,0;-6.4351,6.532,0;-4.7016,5.5347,0;3.8235,-.1708,0;-5.5683,6.0333,0;-1.2577,1.2606,0;5.7521,-1.9819,0;6.4592,-.4008,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;-2.1035,5.5386,0;-2.9672,4.0373,0;1.5635,1.3847,0;-7.0526,7.4641,0;-7.5513,6.5973,0;-7.7353,7.28,0;-.9866,4.9733,0;-1.4853,4.1066,0;-3.5854,5.4694,0;-4.0841,4.6026,0;4.5323,-1.0354,0;4.9405,-.1226,0;3.1148,.6939,0;2.7065,-.219,0;-6.6845,6.0986,0;-6.1858,6.9654,0;-4.4522,5.968,0;-4.9509,5.1013,0;3.6194,-.6272,0;4.0276,.2857,0;-5.8177,5.5999,0;-5.319,6.4667,0;6.9157,-.6049,0;

Duplicates ChEBI192961

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	ZLXLLWHVBPUBML-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	1
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	4.41
logP	5.0056
PSA	54.37
MR	96.2158
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.13931
PM7_Total_Energy_ev	-3720.13111
PM7_Electronic_Energy_ev	-29041.62557
PM7_Dipole_Debye	4.01132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	366.21
PM7_COSMO_Volue_cubic_ang	448.9
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	3.0713229070837165
OPENEYE_Name	4-[(1~{S},5~{E})-4-oxo-5-[(2~{E},5~{Z})-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid
SMILES	C1=CC(C(=CC=CCC=CCCCCC)C1=O)CCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=C/C=C/1[C@@H](CCCC(=O)O)C=CC1=O
InChI	1/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1
AuxInfo	1/1/N:12,17,20,18,14,9,8,13,7,6,19,16,5,15,2,1,11,4,3,10,21,22,23/E:(22,23)/F:12,17,20,18,14,9,8,13,7,6,19,16,5,15,2,1,11,4,3,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;s2s4;;s7s8;s9;s10;s11;s12;s14;s15s16;s17s18;d3;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;-2.1027,5.0386,0;-2.968,4.5373,0;5.6493,-.9872,0;1.3131,.9519,0;-7.3019,7.0307,0;-1.2359,4.5399,0;-3.8348,5.036,0;4.7364,-.579,0;2.9106,.2375,0;-6.4351,6.532,0;-4.7016,5.5347,0;3.8235,-.1708,0;-5.5683,6.0333,0;-1.2577,1.2606,0;5.7521,-1.9819,0;6.4592,-.4008,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;-2.1035,5.5386,0;-2.9672,4.0373,0;1.5635,1.3847,0;-7.0526,7.4641,0;-7.5513,6.5973,0;-7.7353,7.28,0;-.9866,4.9733,0;-1.4853,4.1066,0;-3.5854,5.4694,0;-4.0841,4.6026,0;4.5323,-1.0354,0;4.9405,-.1226,0;3.1148,.6939,0;2.7065,-.219,0;-6.6845,6.0986,0;-6.1858,6.9654,0;-4.4522,5.968,0;-4.9509,5.1013,0;3.6194,-.6272,0;4.0276,.2857,0;-5.8177,5.5999,0;-5.319,6.4667,0;6.9157,-.6049,0;
Duplicates	ChEBI192961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192961.sdf