CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184172 (98902)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey VGCBBIXUNNBXPC-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

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 5.25

logP 5.6639

PSA 37.3

MR 96.7658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.64665

PM7_Total_Energy_ev -3451.09579

PM7_Electronic_Energy_ev -27692.83636

PM7_Dipole_Debye 1.88223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 359.16

PM7_COSMO_Volue_cubic_ang 447.95

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 1.83149843975036

OPENEYE_Name (5~{Z},8~{Z},14~{Z})-icosa-5,8,14-trien-11-ynoic acid

SMILES C(#CCC=CCCCCC)CC=CCC=CCCCC(=O)O

Canonical_SMILES CCCCC/C=CCC#CC/C=CC/C=CCCCC(=O)O

InChI 1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-

AuxInfo 1/1/N:10,17,20,19,14,7,4,12,2,1,11,3,5,13,6,8,15,18,16,9,21,22/E:(21,22)/F:10,17,20,19,14,7,4,12,2,1,11,3,5,13,6,8,15,18,16,9,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;;w4;w6;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s15s16;s14;s17s19;d9;s9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1,0,0;-2,0,0;3,0,0;-2.5,.866,0;-4.5,.866,0;3.5,.866,0;-5,1.7321,0;-9,1.7321,0;8.5,.866,0;-1,0,0;2,0,0;-3.5,.866,0;4.5,.866,0;-6,1.7321,0;-8,1.7321,0;7.5,.866,0;-7,1.7321,0;5.5,.866,0;6.5,.866,0;-9.5,2.5981,0;-9.5,.866,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-4.75,.433,0;3.25,1.299,0;-4.75,2.1651,0;8.5,.366,0;8.5,1.366,0;9,.866,0;-1,-.5,0;-1,.5,0;2,-.5,0;2,.5,0;-3.5,.366,0;-3.5,1.366,0;4.5,.366,0;4.5,1.366,0;-6,1.2321,0;-6,2.2321,0;-8,2.2321,0;-8,1.2321,0;7.5,1.366,0;7.5,.366,0;-7,1.2321,0;-7,2.2321,0;5.5,.366,0;5.5,1.366,0;6.5,1.366,0;6.5,.366,0;-10,.866,0;

Duplicates ChEBI184172

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	VGCBBIXUNNBXPC-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
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	5.25
logP	5.6639
PSA	37.3
MR	96.7658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.64665
PM7_Total_Energy_ev	-3451.09579
PM7_Electronic_Energy_ev	-27692.83636
PM7_Dipole_Debye	1.88223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	359.16
PM7_COSMO_Volue_cubic_ang	447.95
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	1.83149843975036
OPENEYE_Name	(5~{Z},8~{Z},14~{Z})-icosa-5,8,14-trien-11-ynoic acid
SMILES	C(#CCC=CCCCCC)CC=CCC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CCC#CC/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-
AuxInfo	1/1/N:10,17,20,19,14,7,4,12,2,1,11,3,5,13,6,8,15,18,16,9,21,22/E:(21,22)/F:10,17,20,19,14,7,4,12,2,1,11,3,5,13,6,8,15,18,16,9,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;;w4;w6;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s15s16;s14;s17s19;d9;s9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1,0,0;-2,0,0;3,0,0;-2.5,.866,0;-4.5,.866,0;3.5,.866,0;-5,1.7321,0;-9,1.7321,0;8.5,.866,0;-1,0,0;2,0,0;-3.5,.866,0;4.5,.866,0;-6,1.7321,0;-8,1.7321,0;7.5,.866,0;-7,1.7321,0;5.5,.866,0;6.5,.866,0;-9.5,2.5981,0;-9.5,.866,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-4.75,.433,0;3.25,1.299,0;-4.75,2.1651,0;8.5,.366,0;8.5,1.366,0;9,.866,0;-1,-.5,0;-1,.5,0;2,-.5,0;2,.5,0;-3.5,.366,0;-3.5,1.366,0;4.5,.366,0;4.5,1.366,0;-6,1.2321,0;-6,2.2321,0;-8,2.2321,0;-8,1.2321,0;7.5,1.366,0;7.5,.366,0;-7,1.2321,0;-7,2.2321,0;5.5,.366,0;5.5,1.366,0;6.5,1.366,0;6.5,.366,0;-10,.866,0;
Duplicates	ChEBI184172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184172.sdf