CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180763_t1 (96545)

Formula C₁₈H₂₇O₄

MW 307.41

InChIKey FATHJMSAISQZHW-RNLRNFIONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 3

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 3.81

logP 4.293

PSA 77.76

MR 91.2494

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.50735

PM7_Total_Energy_ev -3758.14471

PM7_Electronic_Energy_ev -28171.33733

PM7_Dipole_Debye 13.59161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.021

PM7_LUMO_Energy_ev 2.447

PM7_COSMO_Area_square_ang 361.24

PM7_COSMO_Volue_cubic_ang 428.5

PM7_Electron_Affinity_ev -2.447

PM7_Ionization_Energy_ev 5.021

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -1.287

PM7_Electronigativity_ev 1.287

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 0.22179552758435994

OPENEYE_Name (2~{Z},6~{E},8~{E},10~{R},12~{Z})-3,10-dihydroxyoctadeca-2,6,8,12-tetraenoate

SMILES C(=CCCC(=CC(=O)[O-])O)C=CC(CC=CCCCCC)O

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

InChI 1/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,15-16,19-20H,2-5,11-12,14H2,1H3,(H,21,22)/p-1/fC18H27O4/q-1

InChI_3D 1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,15-16,19-20H,2-5,11-12,14H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+,17-15-/t16-/m1/s1

AuxInfo 1/1/N:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,20,21/E:(21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;w7s8;s7s10;s9;s11;s15s16;s4s12;s7;d8;s8;s18;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;1,3.4641,0;2.5,2.5981,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2,3.4641,0;.5,2.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;.5,4.3301,0;2,1.732,0;3.5,2.5981,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;.75,4.7631,0;-2.866,-.7321,0;

Duplicates ChEBI180763_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.sdf

Formula	C₁₈H₂₇O₄
MW	307.41
InChIKey	FATHJMSAISQZHW-RNLRNFIONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	3
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	3.81
logP	4.293
PSA	77.76
MR	91.2494
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.50735
PM7_Total_Energy_ev	-3758.14471
PM7_Electronic_Energy_ev	-28171.33733
PM7_Dipole_Debye	13.59161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.021
PM7_LUMO_Energy_ev	2.447
PM7_COSMO_Area_square_ang	361.24
PM7_COSMO_Volue_cubic_ang	428.5
PM7_Electron_Affinity_ev	-2.447
PM7_Ionization_Energy_ev	5.021
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-1.287
PM7_Electronigativity_ev	1.287
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	0.22179552758435994
OPENEYE_Name	(2~{Z},6~{E},8~{E},10~{R},12~{Z})-3,10-dihydroxyoctadeca-2,6,8,12-tetraenoate
SMILES	C(=CCCC(=CC(=O)[O-])O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@H](/C=C/C=C/CC/C(=C/C(=O)O)/O)O
InChI	1/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,15-16,19-20H,2-5,11-12,14H2,1H3,(H,21,22)/p-1/fC18H27O4/q-1
InChI_3D	1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,15-16,19-20H,2-5,11-12,14H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+,17-15-/t16-/m1/s1
AuxInfo	1/1/N:9,15,17,16,11,5,1,3,6,2,10,12,4,14,13,18,7,8,22,19,20,21/E:(21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;w7s8;s7s10;s9;s11;s15s16;s4s12;s7;d8;s8;s18;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;1,3.4641,0;2.5,2.5981,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2,3.4641,0;.5,2.5981,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-2,-1.7321,0;.5,4.3301,0;2,1.732,0;3.5,2.5981,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.25,3.8971,0;.933,2.3481,0;.067,2.8481,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-1.9821,0;.75,4.7631,0;-2.866,-.7321,0;
Duplicates	ChEBI180763_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180763_t1.sdf