CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188090 (102453)

Formula C₂₃H₄₄O₂

MW 352.6

InChIKey BRCMIDDAOIVEAZ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 21

Unbranched_Chain 22

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.58

logP 8.059

PSA 37.3

MR 113.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.78815

PM7_Total_Energy_ev -4012.11744

PM7_Electronic_Energy_ev -37473.96747

PM7_Dipole_Debye 1.76703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 415.42

PM7_COSMO_Volue_cubic_ang 541.93

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 10.197

PM7_Global_Hardness_ev 5.0985

PM7_Global_Softness_ev 0.19613611846621556

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.274625

PM7_Electrophilicity_ev 1.785135064234579

OPENEYE_Name (~{E})-tricos-14-enoic acid

SMILES C(=CCCCCCCCCCCCCC(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CCCCCCCCCCCCC(=O)O

InChI 1/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/b10-9+

AuxInfo 1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,23,21,19,15,11,7,3,24,25/E:(24,25)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,23,21,19,15,11,7,3,25,24/rA:69nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21s22;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s25;/rC:;-.5,-.866,0;6,-12.1244,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;5.5,-11.2583,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;5,-10.3923,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;4.5,-9.5263,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;5.5,-12.9904,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-11.5083,0;5.933,-11.0083,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;7.25,-12.5574,0;

Duplicates ChEBI188090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.sdf

Formula	C₂₃H₄₄O₂
MW	352.6
InChIKey	BRCMIDDAOIVEAZ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	21
Unbranched_Chain	22
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.58
logP	8.059
PSA	37.3
MR	113.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.78815
PM7_Total_Energy_ev	-4012.11744
PM7_Electronic_Energy_ev	-37473.96747
PM7_Dipole_Debye	1.76703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	415.42
PM7_COSMO_Volue_cubic_ang	541.93
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	10.197
PM7_Global_Hardness_ev	5.0985
PM7_Global_Softness_ev	0.19613611846621556
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.274625
PM7_Electrophilicity_ev	1.785135064234579
OPENEYE_Name	(~{E})-tricos-14-enoic acid
SMILES	C(=CCCCCCCCCCCCCC(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCCCCCCC(=O)O
InChI	1/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h9-10H,2-8,11-22H2,1H3,(H,24,25)/b10-9+
AuxInfo	1/1/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,23,21,19,15,11,7,3,24,25/E:(24,25)/F:4,8,12,16,17,13,9,5,1,2,6,10,14,18,20,22,23,21,19,15,11,7,3,25,24/rA:69nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18;s19;s20;s21s22;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s23;s25;/rC:;-.5,-.866,0;6,-12.1244,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;5.5,-11.2583,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;5,-10.3923,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;4.5,-9.5263,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;5.5,-12.9904,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.067,-11.5083,0;5.933,-11.0083,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;4.067,-9.7763,0;4.933,-9.2763,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;2.433,-4.9462,0;1.567,-5.4462,0;3.067,-8.0442,0;3.933,-7.5442,0;2.933,-5.8122,0;2.067,-6.3122,0;2.567,-7.1782,0;3.433,-6.6782,0;7.25,-12.5574,0;
Duplicates	ChEBI188090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188090.sdf