CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186519 (101040)

Formula C₂₂H₃₂O₅

MW 376.49

InChIKey BAWOSSADQOARSN-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 11

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 1.15

logP 3.5833

PSA 94.83

MR 108.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.2268

PM7_Total_Energy_ev -4610.41257

PM7_Electronic_Energy_ev -40077.0917

PM7_Dipole_Debye 2.18824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 388.43

PM7_COSMO_Volue_cubic_ang 515.23

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 2.3237058350100606

OPENEYE_Name (4~{Z},7~{Z},10~{Z},13~{S},14~{E})-15-[(1~{R},2~{S},5~{R})-2-ethyl-5-hydroxy-3-oxo-cyclopentyl]-13-hydroxy-pentadeca-4,7,10,14-tetraenoic acid

SMILES C1(=O)CC(C(C1CC)C=CC(CC=CCC=CCC=CCCC(=O)O)O)O

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

InChI 1/C22H32O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H32O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,21+/m0/s1

AuxInfo 1/1/N:15,21,4,5,16,17,6,7,8,9,18,19,20,3,2,11,22,12,13,1,14,10,27,23,26,24,25/E:(26,27)/F:15,21,4,5,16,17,6,7,8,9,18,19,20,3,2,11,22,12,13,1,14,10,27,23,26,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;w6;w7;;s1;s1;s2s12;s11s13;;s4s6;s5s7;s8;s9;s10s18;s12s15;s3s19;d1;d10;s10;s14;s22;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;-6.6766,7.0807,0;-5.6989,7.2908,0;-8.0181,8.5641,0;-4.3574,5.8074,0;-8.9958,8.3541,0;-3.3797,6.0174,0;-11.008,10.5792,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;-7.3473,7.8224,0;-5.0282,6.5491,0;-9.6665,9.0958,0;-2.709,5.2757,0;-10.3372,9.8375,0;1.9092,.2375,0;-2.0383,4.534,0;.5869,-.8097,0;-11.9857,10.3692,0;-10.701,11.5309,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-6.8301,6.6049,0;-5.5454,7.7666,0;-7.8646,9.04,0;-4.5109,5.3315,0;-9.1492,7.8782,0;-3.2262,6.4932,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;3.0262,.2857,0;2.618,-.6272,0;3.2785,-.3749,0;-6.9765,8.1578,0;-7.7182,7.4871,0;-5.399,6.2137,0;-4.6573,6.8844,0;-9.2956,9.4312,0;-10.0373,8.7604,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-10.7081,9.5021,0;-9.9664,10.1729,0;1.7051,-.219,0;2.1134,.6939,0;-2.4091,4.1986,0;-11.0364,11.9018,0;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates ChEBI186519

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.sdf

Formula	C₂₂H₃₂O₅
MW	376.49
InChIKey	BAWOSSADQOARSN-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	11
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	1.15
logP	3.5833
PSA	94.83
MR	108.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.2268
PM7_Total_Energy_ev	-4610.41257
PM7_Electronic_Energy_ev	-40077.0917
PM7_Dipole_Debye	2.18824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	388.43
PM7_COSMO_Volue_cubic_ang	515.23
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	2.3237058350100606
OPENEYE_Name	(4~{Z},7~{Z},10~{Z},13~{S},14~{E})-15-[(1~{R},2~{S},5~{R})-2-ethyl-5-hydroxy-3-oxo-cyclopentyl]-13-hydroxy-pentadeca-4,7,10,14-tetraenoic acid
SMILES	C1(=O)CC(C(C1CC)C=CC(CC=CCC=CCC=CCCC(=O)O)O)O
Canonical_SMILES	CC[C@@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](C/C=CC/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H32O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H32O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,21+/m0/s1
AuxInfo	1/1/N:15,21,4,5,16,17,6,7,8,9,18,19,20,3,2,11,22,12,13,1,14,10,27,23,26,24,25/E:(26,27)/F:15,21,4,5,16,17,6,7,8,9,18,19,20,3,2,11,22,12,13,1,14,10,27,23,26,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;w6;w7;;s1;s1;s2s12;s11s13;;s4s6;s5s7;s8;s9;s10s18;s12s15;s3s19;d1;d10;s10;s14;s22;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;-6.6766,7.0807,0;-5.6989,7.2908,0;-8.0181,8.5641,0;-4.3574,5.8074,0;-8.9958,8.3541,0;-3.3797,6.0174,0;-11.008,10.5792,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;2.8221,-.1708,0;-7.3473,7.8224,0;-5.0282,6.5491,0;-9.6665,9.0958,0;-2.709,5.2757,0;-10.3372,9.8375,0;1.9092,.2375,0;-2.0383,4.534,0;.5869,-.8097,0;-11.9857,10.3692,0;-10.701,11.5309,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-6.8301,6.6049,0;-5.5454,7.7666,0;-7.8646,9.04,0;-4.5109,5.3315,0;-9.1492,7.8782,0;-3.2262,6.4932,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;3.0262,.2857,0;2.618,-.6272,0;3.2785,-.3749,0;-6.9765,8.1578,0;-7.7182,7.4871,0;-5.399,6.2137,0;-4.6573,6.8844,0;-9.2956,9.4312,0;-10.0373,8.7604,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-10.7081,9.5021,0;-9.9664,10.1729,0;1.7051,-.219,0;2.1134,.6939,0;-2.4091,4.1986,0;-11.0364,11.9018,0;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	ChEBI186519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186519.sdf