CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178020 (94216)

Formula C₂₈H₃₅O₇

MW 483.58

InChIKey SHCXABJSXUACKU-MSZXZOCGNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 20

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.8856

PSA 121.13

MR 139.792

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.01444

PM7_Total_Energy_ev -5978.26831

PM7_Electronic_Energy_ev -48286.95223

PM7_Dipole_Debye 33.63616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.104

PM7_LUMO_Energy_ev 4.792

PM7_COSMO_Area_square_ang 563.75

PM7_COSMO_Volue_cubic_ang 640.95

PM7_Electron_Affinity_ev -4.792

PM7_Ionization_Energy_ev 1.104

PM7_Energy_Gap_ev 5.896

PM7_Global_Hardness_ev 2.948

PM7_Global_Softness_ev 0.33921302578018997

PM7_Chemical_Potential_ev 1.844

PM7_Electronigativity_ev -1.844

PM7_Back_Donation_Energy_ev -0.737

PM7_Electrophilicity_ev 0.576719131614654

OPENEYE_Name (2~{E},4~{Z},6~{R},8~{Z},10~{E},14~{E},17~{S},18~{E},20~{Z})-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioate

SMILES C(=CCCC=CCC(C=CC(=CC(=O)[O-])CC(=O)[O-])C)C=CCC(C(=CC=C(C(=O)[O-])C)C)OC

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

InChI 1/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/fC28H35O7/q-3

InChI_3D 1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1

AuxInfo 1/1/N:20,19,18,21,22,7,24,1,10,2,11,8,25,23,9,4,3,5,6,26,27,14,12,13,28,15,17,16,29,32,31,34,30,33,35/E:(29,30)(31,32)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;w1;w2;w5;;w10;w3;s5w6;w4;s6;s12;;s12;s14;;;s7;s8;s10s22;s11;s13s17;s9s20s25;s14s23;s15;s16;s17;d15;d16;d17;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.5,-.866,0;-1.5,-6.0622,0;-1,-5.1962,0;-6.866,.232,0;-7.7321,-1.268,0;-.5,.866,0;0,-1.7321,0;-6,.7321,0;-3.5,.866,0;-4,1.7321,0;-1,-6.9282,0;-6.866,-.768,0;-1.5,-4.3301,0;-8.5981,-.768,0;0,-6.9282,0;-5.134,-1.7679,0;-1.5,-7.7942,0;-2.5,-4.3301,0;-7,1.732,0;-2.7321,-2.4641,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;-5,1.7321,0;-6,-1.2679,0;-6,1.7321,0;-1,-3.4641,0;-9.4641,-1.268,0;.5,-6.0622,0;-5.134,-2.7679,0;-8.5981,.232,0;.5,-7.7942,0;-4.2679,-1.2679,0;-1.866,-2.9641,0;.5,0,0;-1,-.866,0;-2,-6.0622,0;-.5,-5.1962,0;-7.299,.482,0;-7.7321,-1.768,0;-.25,1.299,0;.5,-1.7321,0;-5.567,.4821,0;-3.75,.433,0;-3.75,2.1651,0;-1.067,-8.0442,0;-1.933,-7.5442,0;-1.75,-8.2272,0;-2.5,-4.8301,0;-2.5,-3.8301,0;-3,-4.3301,0;-7,1.232,0;-7,2.232,0;-7.5,1.732,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-6.25,-1.701,0;-5.75,-.8349,0;-6,2.232,0;-.567,-3.7141,0;

Duplicates ChEBI178020

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.sdf

Formula	C₂₈H₃₅O₇
MW	483.58
InChIKey	SHCXABJSXUACKU-MSZXZOCGNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	20
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.8856
PSA	121.13
MR	139.792
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.01444
PM7_Total_Energy_ev	-5978.26831
PM7_Electronic_Energy_ev	-48286.95223
PM7_Dipole_Debye	33.63616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.104
PM7_LUMO_Energy_ev	4.792
PM7_COSMO_Area_square_ang	563.75
PM7_COSMO_Volue_cubic_ang	640.95
PM7_Electron_Affinity_ev	-4.792
PM7_Ionization_Energy_ev	1.104
PM7_Energy_Gap_ev	5.896
PM7_Global_Hardness_ev	2.948
PM7_Global_Softness_ev	0.33921302578018997
PM7_Chemical_Potential_ev	1.844
PM7_Electronigativity_ev	-1.844
PM7_Back_Donation_Energy_ev	-0.737
PM7_Electrophilicity_ev	0.576719131614654
OPENEYE_Name	(2~{E},4~{Z},6~{R},8~{Z},10~{E},14~{E},17~{S},18~{E},20~{Z})-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioate
SMILES	C(=CCCC=CCC(C=CC(=CC(=O)[O-])CC(=O)[O-])C)C=CCC(C(=CC=C(C(=O)[O-])C)C)OC
Canonical_SMILES	CO[C@@H](/C(=CC=C(C(=O)O)/C)/C)C/C=CC=CCC/C=C/C[C@@H](/C=C/C(=CC(=O)O)/CC(=O)O)C
InChI	1/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/fC28H35O7/q-3
InChI_3D	1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1
AuxInfo	1/1/N:20,19,18,21,22,7,24,1,10,2,11,8,25,23,9,4,3,5,6,26,27,14,12,13,28,15,17,16,29,32,31,34,30,33,35/E:(29,30)(31,32)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;w1;w2;w5;;w10;w3;s5w6;w4;s6;s12;;s12;s14;;;s7;s8;s10s22;s11;s13s17;s9s20s25;s14s23;s15;s16;s17;d15;d16;d17;s21s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;-.5,-.866,0;-1.5,-6.0622,0;-1,-5.1962,0;-6.866,.232,0;-7.7321,-1.268,0;-.5,.866,0;0,-1.7321,0;-6,.7321,0;-3.5,.866,0;-4,1.7321,0;-1,-6.9282,0;-6.866,-.768,0;-1.5,-4.3301,0;-8.5981,-.768,0;0,-6.9282,0;-5.134,-1.7679,0;-1.5,-7.7942,0;-2.5,-4.3301,0;-7,1.732,0;-2.7321,-2.4641,0;-1.5,.866,0;-.5,-2.5981,0;-2.5,.866,0;-5,1.7321,0;-6,-1.2679,0;-6,1.7321,0;-1,-3.4641,0;-9.4641,-1.268,0;.5,-6.0622,0;-5.134,-2.7679,0;-8.5981,.232,0;.5,-7.7942,0;-4.2679,-1.2679,0;-1.866,-2.9641,0;.5,0,0;-1,-.866,0;-2,-6.0622,0;-.5,-5.1962,0;-7.299,.482,0;-7.7321,-1.768,0;-.25,1.299,0;.5,-1.7321,0;-5.567,.4821,0;-3.75,.433,0;-3.75,2.1651,0;-1.067,-8.0442,0;-1.933,-7.5442,0;-1.75,-8.2272,0;-2.5,-4.8301,0;-2.5,-3.8301,0;-3,-4.3301,0;-7,1.232,0;-7,2.232,0;-7.5,1.732,0;-2.9821,-2.8971,0;-2.4821,-2.0311,0;-3.1651,-2.2141,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-6.25,-1.701,0;-5.75,-.8349,0;-6,2.232,0;-.567,-3.7141,0;
Duplicates	ChEBI178020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178020.sdf