CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189875 (103987)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey XXHSKVZXPIQTFH-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 4.1121

PSA 66.76

MR 101.43

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.39273

PM7_Total_Energy_ev -4192.00779

PM7_Electronic_Energy_ev -34574.96835

PM7_Dipole_Debye 4.09046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 398.41

PM7_COSMO_Volue_cubic_ang 468.24

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 10.12

PM7_Global_Hardness_ev 5.06

PM7_Global_Softness_ev 0.1976284584980237

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.265

PM7_Electrophilicity_ev 1.8543699604743082

OPENEYE_Name (~{Z})-7-[(1~{R},4~{S},5~{S},6~{S})-6-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

SMILES C(=CC(CC=CCC)O)C1C(C2CC1OC2)CC=CCCCC(=O)O

Canonical_SMILES CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H]2OC[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O

InChI 1/C21H32O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h3-4,6-7,12-13,16-20,22H,2,5,8-11,14-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H32O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h3-4,6-7,12-13,16-20,22H,2,5,8-11,14-15H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t16-,17+,18+,19+,20-/m1/s1

AuxInfo 1/1/N:14,16,5,4,17,6,3,20,18,15,19,2,1,8,9,11,21,12,10,13,7,25,22,24,23/E:(23,24)/F:14,16,5,4,17,6,3,20,18,15,19,2,1,8,9,11,21,12,10,13,7,25,24,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s8s9;s10s11;s8s10;;s3s12;s5s14;s4;s6;s7;s17s19;s2s18;d7;s9s13;s7;s21;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-1.7228,.7107,0;-2.3671,1.4755,0;-.9231,-2.5905,0;-1.9067,-2.7708,0;-5.6607,.0084,0;-5.3205,.9487,0;-3.2493,-6.5387,0;1.3099,.4988,0;1.7572,0,0;0,1.018,0;.8934,-.5038,0;;.8786,1.5322,0;-7.6296,-.3428,0;-.5874,-1.6485,0;-6.6451,-.1672,0;-2.2423,-3.7127,0;-4.336,1.1243,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;-3.3516,1.2999,0;-4.2329,-6.719,0;1.7572,1.018,0;-2.6014,-7.3004,0;-3.5272,2.2844,0;-1.8929,.2405,0;-2.197,1.9457,0;-.5991,-2.9713,0;-2.2307,-2.3899,0;-5.3385,-.374,0;-5.6426,1.3311,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.1729,1.4872,0;.897,-1.0038,0;-.4927,.0852,0;.8786,2.0322,0;-7.7174,.1494,0;-7.5418,-.835,0;-8.1218,-.4306,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-6.7329,.325,0;-6.5573,-.6594,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-4.2482,.6321,0;-4.4238,1.6166,0;-3.3847,-5.4289,0;-2.4427,-5.7645,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-3.2638,.8077,0;-2.7692,-7.7714,0;-3.1448,2.6065,0;

Duplicates ChEBI189875

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	XXHSKVZXPIQTFH-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	4.1121
PSA	66.76
MR	101.43
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.39273
PM7_Total_Energy_ev	-4192.00779
PM7_Electronic_Energy_ev	-34574.96835
PM7_Dipole_Debye	4.09046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	398.41
PM7_COSMO_Volue_cubic_ang	468.24
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	10.12
PM7_Global_Hardness_ev	5.06
PM7_Global_Softness_ev	0.1976284584980237
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.265
PM7_Electrophilicity_ev	1.8543699604743082
OPENEYE_Name	(~{Z})-7-[(1~{R},4~{S},5~{S},6~{S})-6-[(1~{E},3~{S},5~{Z})-3-hydroxyocta-1,5-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILES	C(=CC(CC=CCC)O)C1C(C2CC1OC2)CC=CCCCC(=O)O
Canonical_SMILES	CC/C=CC[C@@H](/C=C/[C@@H]1[C@@H]2OC[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O
InChI	1/C21H32O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h3-4,6-7,12-13,16-20,22H,2,5,8-11,14-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H32O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h3-4,6-7,12-13,16-20,22H,2,5,8-11,14-15H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t16-,17+,18+,19+,20-/m1/s1
AuxInfo	1/1/N:14,16,5,4,17,6,3,20,18,15,19,2,1,8,9,11,21,12,10,13,7,25,22,24,23/E:(23,24)/F:14,16,5,4,17,6,3,20,18,15,19,2,1,8,9,11,21,12,10,13,7,25,24,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s8s9;s10s11;s8s10;;s3s12;s5s14;s4;s6;s7;s17s19;s2s18;d7;s9s13;s7;s21;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:-1.7228,.7107,0;-2.3671,1.4755,0;-.9231,-2.5905,0;-1.9067,-2.7708,0;-5.6607,.0084,0;-5.3205,.9487,0;-3.2493,-6.5387,0;1.3099,.4988,0;1.7572,0,0;0,1.018,0;.8934,-.5038,0;;.8786,1.5322,0;-7.6296,-.3428,0;-.5874,-1.6485,0;-6.6451,-.1672,0;-2.2423,-3.7127,0;-4.336,1.1243,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;-3.3516,1.2999,0;-4.2329,-6.719,0;1.7572,1.018,0;-2.6014,-7.3004,0;-3.5272,2.2844,0;-1.8929,.2405,0;-2.197,1.9457,0;-.5991,-2.9713,0;-2.2307,-2.3899,0;-5.3385,-.374,0;-5.6426,1.3311,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;-.1729,1.4872,0;.897,-1.0038,0;-.4927,.0852,0;.8786,2.0322,0;-7.7174,.1494,0;-7.5418,-.835,0;-8.1218,-.4306,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-6.7329,.325,0;-6.5573,-.6594,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-4.2482,.6321,0;-4.4238,1.6166,0;-3.3847,-5.4289,0;-2.4427,-5.7645,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-3.2638,.8077,0;-2.7692,-7.7714,0;-3.1448,2.6065,0;
Duplicates	ChEBI189875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189875.sdf