CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27485 (7634)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey UQOQENZZLBSFKO-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.0563

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.11816

PM7_Total_Energy_ev -4042.89584

PM7_Electronic_Energy_ev -32526.26646

PM7_Dipole_Debye 4.7301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 381.47

PM7_COSMO_Volue_cubic_ang 466.6

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.534

PM7_Global_Hardness_ev 4.767

PM7_Global_Softness_ev 0.20977554017201594

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.19175

PM7_Electrophilicity_ev 2.802450283196979

OPENEYE_Name (~{Z})-7-[(1~{S},5~{R})-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid

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

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

InChI 1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1

AuxInfo 1/1/N:11,15,17,7,13,18,6,16,12,19,14,2,5,4,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,12,19,14,2,5,4,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2;s3s4s9;;s6s9;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;.5007,1.5426,0;-2.4751,7.6152,0;2.9106,.2375,0;4.8393,-1.5737,0;6.665,-2.3902,0;-3.2167,6.9445,0;5.7521,-1.9819,0;-2.546,6.2028,0;-1.8753,5.4611,0;-1.2045,4.7194,0;-.5338,3.9777,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-1.2755,3.307,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;.8349,1.9145,0;-2.8104,7.9861,0;-2.1397,7.2444,0;-2.1042,7.9506,0;2.7065,-.219,0;3.1148,.6939,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-3.5876,6.6091,0;-3.5521,7.3154,0;5.9563,-1.5255,0;5.548,-2.4384,0;-2.1752,6.5382,0;-2.9169,5.8674,0;-1.5044,5.7965,0;-2.2461,5.1257,0;-.8337,5.0548,0;-1.5754,4.384,0;-.163,4.3131,0;8.8443,-2.4161,0;-1.7514,3.4605,0;

Duplicates ChEBI27485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	UQOQENZZLBSFKO-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.0563
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.11816
PM7_Total_Energy_ev	-4042.89584
PM7_Electronic_Energy_ev	-32526.26646
PM7_Dipole_Debye	4.7301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	381.47
PM7_COSMO_Volue_cubic_ang	466.6
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.534
PM7_Global_Hardness_ev	4.767
PM7_Global_Softness_ev	0.20977554017201594
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.19175
PM7_Electrophilicity_ev	2.802450283196979
OPENEYE_Name	(~{Z})-7-[(1~{S},5~{R})-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-4-oxo-cyclopent-2-en-1-yl]hept-5-enoic acid
SMILES	C1=CC(C(C1=O)C=CC(CCCCC)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)C=CC1=O)O
InChI	1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
AuxInfo	1/1/N:11,15,17,7,13,18,6,16,12,19,14,2,5,4,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,12,19,14,2,5,4,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2;s3s4s9;;s6s9;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;3.8235,-.1708,0;3.9264,-1.1655,0;7.5779,-2.7984,0;1.3131,.9519,0;.5007,1.5426,0;-2.4751,7.6152,0;2.9106,.2375,0;4.8393,-1.5737,0;6.665,-2.3902,0;-3.2167,6.9445,0;5.7521,-1.9819,0;-2.546,6.2028,0;-1.8753,5.4611,0;-1.2045,4.7194,0;-.5338,3.9777,0;-1.2577,1.2606,0;7.6808,-3.7931,0;8.3879,-2.212,0;-1.2755,3.307,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;4.2285,.1225,0;3.5214,-1.4587,0;1.5635,1.3847,0;.8349,1.9145,0;-2.8104,7.9861,0;-2.1397,7.2444,0;-2.1042,7.9506,0;2.7065,-.219,0;3.1148,.6939,0;5.0434,-1.1173,0;4.6351,-2.0301,0;6.4609,-2.8466,0;6.8691,-1.9337,0;-3.5876,6.6091,0;-3.5521,7.3154,0;5.9563,-1.5255,0;5.548,-2.4384,0;-2.1752,6.5382,0;-2.9169,5.8674,0;-1.5044,5.7965,0;-2.2461,5.1257,0;-.8337,5.0548,0;-1.5754,4.384,0;-.163,4.3131,0;8.8443,-2.4161,0;-1.7514,3.4605,0;
Duplicates	ChEBI27485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27485.sdf