CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180813 (96600)

Formula C₂₃H₄₀O₄

MW 380.57

InChIKey CRSKSGIHJXUIHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.46

logP 5.2525

PSA 66.76

MR 114.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.25632

PM7_Total_Energy_ev -4546.44179

PM7_Electronic_Energy_ev -42825.58014

PM7_Dipole_Debye 3.71118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 1.039

PM7_COSMO_Area_square_ang 407.61

PM7_COSMO_Volue_cubic_ang 551.43

PM7_Electron_Affinity_ev -1.039

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 10.389

PM7_Global_Hardness_ev 5.1945

PM7_Global_Softness_ev 0.1925113100394648

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -1.298625

PM7_Electrophilicity_ev 1.6621600009625566

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(CO)CO

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO

InChI 1/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3

InChI_3D 1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3/b10-9-,13-12-,16-15-

AuxInfo 1/0/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,25,26,24,27/E:(20,21)(24,25)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d7;s21;s22;s7s23;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-3.134,7.4282,0;-4.866,6.4282,0;-4,6.9282,0;-2,6.9282,0;-2.2679,7.9282,0;-5.732,5.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-3.384,7.8612,0;-2.884,6.9952,0;-4.616,5.9952,0;-5.116,6.8612,0;-4.25,7.3612,0;-2.2679,8.4282,0;-5.7321,5.4282,0;

Duplicates ChEBI180813

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.sdf

Formula	C₂₃H₄₀O₄
MW	380.57
InChIKey	CRSKSGIHJXUIHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.46
logP	5.2525
PSA	66.76
MR	114.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.25632
PM7_Total_Energy_ev	-4546.44179
PM7_Electronic_Energy_ev	-42825.58014
PM7_Dipole_Debye	3.71118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	1.039
PM7_COSMO_Area_square_ang	407.61
PM7_COSMO_Volue_cubic_ang	551.43
PM7_Electron_Affinity_ev	-1.039
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	10.389
PM7_Global_Hardness_ev	5.1945
PM7_Global_Softness_ev	0.1925113100394648
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-1.298625
PM7_Electrophilicity_ev	1.6621600009625566
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(CO)CO
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO
InChI	1/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3
InChI_3D	1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3/b10-9-,13-12-,16-15-
AuxInfo	1/0/N:8,14,17,19,20,18,16,12,6,4,10,2,1,9,3,5,11,15,13,21,22,23,7,25,26,24,27/E:(20,21)(24,25)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16;s17;s18s19;;;s21s22;d7;s21;s22;s7s23;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-3.134,7.4282,0;-4.866,6.4282,0;-4,6.9282,0;-2,6.9282,0;-2.2679,7.9282,0;-5.732,5.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-3.384,7.8612,0;-2.884,6.9952,0;-4.616,5.9952,0;-5.116,6.8612,0;-4.25,7.3612,0;-2.2679,8.4282,0;-5.7321,5.4282,0;
Duplicates	ChEBI180813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180813.sdf