CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180274 (96156)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey ZOKDQRULUYMUFA-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 -163.01195

PM7_Total_Energy_ev -3562.33294

PM7_Electronic_Energy_ev -25621.86586

PM7_Dipole_Debye 1.91956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 438.21

PM7_COSMO_Volue_cubic_ang 462.94

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 1.8651021822541967

OPENEYE_Name (~{Z})-icos-17-enoic acid

SMILES C(=CCCCCCCCCCCCCCCCC(=O)O)CC

Canonical_SMILES CC/C=CCCCCCCCCCCCCCCCC(=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/h3-4H,2,5-19H2,1H3,(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/h3-4H,2,5-19H2,1H3,(H,21,22)/b4-3-

AuxInfo 1/1/N:4,5,1,2,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,21,22/E:(21,22)/F:4,5,1,2,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;7.5,-14.7224,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;7,-13.8564,0;.5,-2.5981,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;7,-15.5885,0;8.5,-14.7224,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;8.75,-15.1555,0;

Duplicates ChEBI180274;ChEBI195361

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	ZOKDQRULUYMUFA-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	-163.01195
PM7_Total_Energy_ev	-3562.33294
PM7_Electronic_Energy_ev	-25621.86586
PM7_Dipole_Debye	1.91956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	438.21
PM7_COSMO_Volue_cubic_ang	462.94
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	1.8651021822541967
OPENEYE_Name	(~{Z})-icos-17-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCCCCCCCCCCCCC(=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/h3-4H,2,5-19H2,1H3,(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/h3-4H,2,5-19H2,1H3,(H,21,22)/b4-3-
AuxInfo	1/1/N:4,5,1,2,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,21,22/E:(21,22)/F:4,5,1,2,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,22,21/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;7.5,-14.7224,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;7,-13.8564,0;.5,-2.5981,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;7,-15.5885,0;8.5,-14.7224,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;8.75,-15.1555,0;
Duplicates	ChEBI180274;ChEBI195361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180274.sdf