CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34939 (11369)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey ANOICLBSJIMQTA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 3.0271

PSA 94.83

MR 99.0134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.41864

PM7_Total_Energy_ev -4338.17527

PM7_Electronic_Energy_ev -36481.73182

PM7_Dipole_Debye 6.43595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 361.31

PM7_COSMO_Volue_cubic_ang 475.77

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 1.9863228039702234

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]-3-oxo-cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(C(C1C=CC(CC=CCC)O)CC=CCCCC(=O)O)O

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

InChI 1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1

AuxInfo 1/1/N:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,11,10,12,1,8,25,24,21,22,23/E:(24,25)/F:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,11,10,12,1,8,25,24,21,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;w6;;s1;s1s2;s10;s9s11;;s4s11;s6s13;s5;s7;s8;s16s18;s3s17;d1;d8;s8;s12;s20;s2;s3;s4;s5;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;2.8161,5.2795,0;3.3152,4.413,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;3.8178,7.0105,0;-1.6745,2.8406,0;3.3169,6.145,0;-2.709,5.2757,0;2.8143,3.5475,0;-4.0505,6.7591,0;-3.3797,6.0174,0;2.3134,2.6819,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;2.3161,5.28,0;3.8152,4.4125,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;4.2506,6.7601,0;3.385,7.261,0;4.0682,7.4433,0;-1.3036,3.1759,0;-2.0453,2.5052,0;3.7497,5.8946,0;2.8842,6.3955,0;-3.0798,4.9403,0;-2.3381,5.6111,0;2.3816,3.7979,0;3.2471,3.297,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.7506,5.682,0;-3.0089,6.3528,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;

Duplicates ChEBI34939

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	ANOICLBSJIMQTA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	3.0271
PSA	94.83
MR	99.0134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.41864
PM7_Total_Energy_ev	-4338.17527
PM7_Electronic_Energy_ev	-36481.73182
PM7_Dipole_Debye	6.43595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	361.31
PM7_COSMO_Volue_cubic_ang	475.77
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	1.9863228039702234
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]-3-oxo-cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(CC=CCC)O)CC=CCCCC(=O)O)O
Canonical_SMILES	CC/C=CC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1
AuxInfo	1/1/N:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,11,10,12,1,8,25,24,21,22,23/E:(24,25)/F:13,15,6,5,16,7,4,19,17,14,18,3,2,9,20,11,10,12,1,8,25,24,21,23,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;w6;;s1;s1s2;s10;s9s11;;s4s11;s6s13;s5;s7;s8;s16s18;s3s17;d1;d8;s8;s12;s20;s2;s3;s4;s5;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;2.8161,5.2795,0;3.3152,4.413,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;3.8178,7.0105,0;-1.6745,2.8406,0;3.3169,6.145,0;-2.709,5.2757,0;2.8143,3.5475,0;-4.0505,6.7591,0;-3.3797,6.0174,0;2.3134,2.6819,0;.5869,-.8097,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;2.3161,5.28,0;3.8152,4.4125,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;4.2506,6.7601,0;3.385,7.261,0;4.0682,7.4433,0;-1.3036,3.1759,0;-2.0453,2.5052,0;3.7497,5.8946,0;2.8842,6.3955,0;-3.0798,4.9403,0;-2.3381,5.6111,0;2.3816,3.7979,0;3.2471,3.297,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.7506,5.682,0;-3.0089,6.3528,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;
Duplicates	ChEBI34939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34939.sdf