CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185305 (99944)

Formula C₂₂H₃₂O₅

MW 376.49

InChIKey LFXPXGFITAKPQF-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 1.39

logP 3.5833

PSA 94.83

MR 108.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.90188

PM7_Total_Energy_ev -4610.27539

PM7_Electronic_Energy_ev -39272.45983

PM7_Dipole_Debye 3.31575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.659

PM7_COSMO_Area_square_ang 398.92

PM7_COSMO_Volue_cubic_ang 515.05

PM7_Electron_Affinity_ev -0.659

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 1.914896187277756

OPENEYE_Name 3-[(1~{R},2~{S},5~{R})-5-hydroxy-2-[(1~{E},3~{R},5~{Z},8~{E},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxo-cyclopentyl]propanoic acid

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

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

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

InChI_3D 1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19-,21-/m1/s1

AuxInfo 1/1/N:15,18,8,6,16,4,5,17,7,9,19,3,2,21,20,11,22,12,13,1,14,10,27,23,26,24,25/E:(26,27)/F:15,18,8,6,16,4,5,17,7,9,19,3,2,21,20,11,22,12,13,1,14,10,27,23,26,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;w6;w7;;s1;s1s2;s12;s11s13;;s4s6;s5s7;s8s15;s9;s10;s13s20;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:;1.1882,2.4666,0;2.1882,2.4656,0;3.6943,8.5262,0;4.1935,7.6597,0;4.6961,10.2573,0;3.1917,5.9286,0;5.6961,10.2563,0;3.6908,5.0621,0;-3.016,4.324,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;6.6978,11.9873,0;4.1952,9.3917,0;3.6926,6.7942,0;6.197,11.1218,0;3.19,4.1966,0;-2.3452,3.5823,0;-1.6745,2.8406,0;2.6891,3.3311,0;.5869,-.8097,0;-2.709,5.2757,0;-3.9937,4.1139,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;3.1943,8.5267,0;4.6935,7.6592,0;4.4465,10.6905,0;2.6917,5.9292,0;5.9456,9.823,0;4.1908,5.0616,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.2651,12.2377,0;7.1306,11.7369,0;6.9483,12.4201,0;3.7624,9.6422,0;4.628,9.1413,0;3.2598,7.0446,0;4.1253,6.5437,0;5.7642,11.3722,0;6.6297,10.8713,0;2.7572,4.447,0;3.6227,3.9462,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-1.3036,3.1759,0;2.2563,3.5815,0;-4.329,4.4848,0;-3.3114,.5353,0;3.5541,2.3302,0;

Duplicates ChEBI185305

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.sdf

Formula	C₂₂H₃₂O₅
MW	376.49
InChIKey	LFXPXGFITAKPQF-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	1.39
logP	3.5833
PSA	94.83
MR	108.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.90188
PM7_Total_Energy_ev	-4610.27539
PM7_Electronic_Energy_ev	-39272.45983
PM7_Dipole_Debye	3.31575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.659
PM7_COSMO_Area_square_ang	398.92
PM7_COSMO_Volue_cubic_ang	515.05
PM7_Electron_Affinity_ev	-0.659
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	1.914896187277756
OPENEYE_Name	3-[(1~{R},2~{S},5~{R})-5-hydroxy-2-[(1~{E},3~{R},5~{Z},8~{E},11~{Z})-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxo-cyclopentyl]propanoic acid
SMILES	C1(=O)CC(C(C1C=CC(CC=CCC=CCC=CCC)O)CCC(=O)O)O
Canonical_SMILES	CC/C=CC/C=C/C/C=CC[C@H](/C=C/[C@@H]1C(=O)C[C@H]([C@@H]1CCC(=O)O)O)O
InChI	1/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19-,21-/m1/s1
AuxInfo	1/1/N:15,18,8,6,16,4,5,17,7,9,19,3,2,21,20,11,22,12,13,1,14,10,27,23,26,24,25/E:(26,27)/F:15,18,8,6,16,4,5,17,7,9,19,3,2,21,20,11,22,12,13,1,14,10,27,23,26,25,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;w6;w7;;s1;s1s2;s12;s11s13;;s4s6;s5s7;s8s15;s9;s10;s13s20;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:;1.1882,2.4666,0;2.1882,2.4656,0;3.6943,8.5262,0;4.1935,7.6597,0;4.6961,10.2573,0;3.1917,5.9286,0;5.6961,10.2563,0;3.6908,5.0621,0;-3.016,4.324,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;6.6978,11.9873,0;4.1952,9.3917,0;3.6926,6.7942,0;6.197,11.1218,0;3.19,4.1966,0;-2.3452,3.5823,0;-1.6745,2.8406,0;2.6891,3.3311,0;.5869,-.8097,0;-2.709,5.2757,0;-3.9937,4.1139,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;3.1943,8.5267,0;4.6935,7.6592,0;4.4465,10.6905,0;2.6917,5.9292,0;5.9456,9.823,0;4.1908,5.0616,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;6.2651,12.2377,0;7.1306,11.7369,0;6.9483,12.4201,0;3.7624,9.6422,0;4.628,9.1413,0;3.2598,7.0446,0;4.1253,6.5437,0;5.7642,11.3722,0;6.6297,10.8713,0;2.7572,4.447,0;3.6227,3.9462,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-1.3036,3.1759,0;2.2563,3.5815,0;-4.329,4.4848,0;-3.3114,.5353,0;3.5541,2.3302,0;
Duplicates	ChEBI185305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185305.sdf