CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180276 (96157)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey INLBKXOFAJTNKG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 19

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 7.1

logP 6.8887

PSA 37.3

MR 99.5518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.94871

PM7_Total_Energy_ev -3562.31002

PM7_Electronic_Energy_ev -29583.7625

PM7_Dipole_Debye 1.8209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 390.11

PM7_COSMO_Volue_cubic_ang 468.95

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 10.555

PM7_Global_Hardness_ev 5.2775

PM7_Global_Softness_ev 0.18948365703458075

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.319375

PM7_Electrophilicity_ev 1.8371210090004737

OPENEYE_Name (~{Z})-icos-8-enoic acid

SMILES C(=CCCCCCCCCCCC)CCCCCCC(=O)O

Canonical_SMILES CCCCCCCCCCC/C=CCCCCCCC(=O)O

InChI 1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)/b13-12-

AuxInfo 1/1/N:4,8,12,16,18,20,19,17,14,10,6,2,1,5,9,13,15,11,7,3,21,22/E:(21,22)/F:4,8,12,16,18,20,19,17,14,10,6,2,1,5,9,13,15,11,7,3,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18s19;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;s22;/rC:;-.5,-.866,0;-3.5,6.0622,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;4,-8.6603,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-3,6.9282,0;-4.5,6.0622,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-2.067,4.5801,0;-2.933,4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-1.567,3.7141,0;-2.433,3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-4.75,6.4952,0;

Duplicates ChEBI180276

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	INLBKXOFAJTNKG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	19
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	7.1
logP	6.8887
PSA	37.3
MR	99.5518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.94871
PM7_Total_Energy_ev	-3562.31002
PM7_Electronic_Energy_ev	-29583.7625
PM7_Dipole_Debye	1.8209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	390.11
PM7_COSMO_Volue_cubic_ang	468.95
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	10.555
PM7_Global_Hardness_ev	5.2775
PM7_Global_Softness_ev	0.18948365703458075
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.319375
PM7_Electrophilicity_ev	1.8371210090004737
OPENEYE_Name	(~{Z})-icos-8-enoic acid
SMILES	C(=CCCCCCCCCCCC)CCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCCCC/C=CCCCCCCC(=O)O
InChI	1/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)/b13-12-
AuxInfo	1/1/N:4,8,12,16,18,20,19,17,14,10,6,2,1,5,9,13,15,11,7,3,21,22/E:(21,22)/F:4,8,12,16,18,20,19,17,14,10,6,2,1,5,9,13,15,11,7,3,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18s19;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;s22;/rC:;-.5,-.866,0;-3.5,6.0622,0;5,-10.3923,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;4.5,-9.5263,0;-1,1.7321,0;.5,-2.5981,0;-2.5,4.3301,0;4,-8.6603,0;-1.5,2.5981,0;1,-3.4641,0;-2,3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-3,6.9282,0;-4.5,6.0622,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-2.067,4.5801,0;-2.933,4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-1.567,3.7141,0;-2.433,3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-4.75,6.4952,0;
Duplicates	ChEBI180276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180276.sdf