CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185012 (99693)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey AJBBHZDIKZCZAI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

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 6.68

logP 5.5591

PSA 37.3

MR 96.3498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.09221

PM7_Total_Energy_ev -3478.65826

PM7_Electronic_Energy_ev -27075.41548

PM7_Dipole_Debye 1.74225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev 0.912

PM7_COSMO_Area_square_ang 393.71

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev -0.912

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 10.946

PM7_Global_Hardness_ev 5.473

PM7_Global_Softness_ev 0.1827151470856934

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.36825

PM7_Electrophilicity_ev 1.9004861136488216

OPENEYE_Name icosa-8,11-diynoic acid

SMILES C(#CCCCCCCC(=O)O)CC#CCCCCCCCC

Canonical_SMILES CCCCCCCCC#CCC#CCCCCCCC(=O)O

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14-19H2,1H3,(H,21,22)

AuxInfo 1/1/N:6,11,15,19,20,17,13,9,4,2,7,1,3,8,12,16,18,14,10,5,21,22/E:(21,22)/F:6,11,15,19,20,17,13,9,4,2,7,1,3,8,12,16,18,14,10,5,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s17s19;d5;s5;s6;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:;-2,0,0;1,0,0;-3,0,0;8,0,0;-4,7,0;-1,0,0;2,0,0;-4,0,0;7,0,0;-4,6,0;3,0,0;-4,1,0;6,0,0;-4,5,0;4,0,0;-4,2,0;5,0,0;-4,4,0;-4,3,0;8.5,-.866,0;8.5,.866,0;-4.5,7,0;-3.5,7,0;-4,7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;7,-.5,0;7,.5,0;-3.5,6,0;-4.5,6,0;3,.5,0;3,-.5,0;-4.5,1,0;-3.5,1,0;6,-.5,0;6,.5,0;-3.5,5,0;-4.5,5,0;4,.5,0;4,-.5,0;-4.5,2,0;-3.5,2,0;5,-.5,0;5,.5,0;-3.5,4,0;-4.5,4,0;-4.5,3,0;-3.5,3,0;9,.866,0;

Duplicates ChEBI185012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	AJBBHZDIKZCZAI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
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	6.68
logP	5.5591
PSA	37.3
MR	96.3498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.09221
PM7_Total_Energy_ev	-3478.65826
PM7_Electronic_Energy_ev	-27075.41548
PM7_Dipole_Debye	1.74225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	0.912
PM7_COSMO_Area_square_ang	393.71
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	-0.912
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	10.946
PM7_Global_Hardness_ev	5.473
PM7_Global_Softness_ev	0.1827151470856934
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.36825
PM7_Electrophilicity_ev	1.9004861136488216
OPENEYE_Name	icosa-8,11-diynoic acid
SMILES	C(#CCCCCCCC(=O)O)CC#CCCCCCCCC
Canonical_SMILES	CCCCCCCCC#CCC#CCCCCCCC(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14-19H2,1H3,(H,21,22)
AuxInfo	1/1/N:6,11,15,19,20,17,13,9,4,2,7,1,3,8,12,16,18,14,10,5,21,22/E:(21,22)/F:6,11,15,19,20,17,13,9,4,2,7,1,3,8,12,16,18,14,10,5,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s17s19;d5;s5;s6;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:;-2,0,0;1,0,0;-3,0,0;8,0,0;-4,7,0;-1,0,0;2,0,0;-4,0,0;7,0,0;-4,6,0;3,0,0;-4,1,0;6,0,0;-4,5,0;4,0,0;-4,2,0;5,0,0;-4,4,0;-4,3,0;8.5,-.866,0;8.5,.866,0;-4.5,7,0;-3.5,7,0;-4,7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;7,-.5,0;7,.5,0;-3.5,6,0;-4.5,6,0;3,.5,0;3,-.5,0;-4.5,1,0;-3.5,1,0;6,-.5,0;6,.5,0;-3.5,5,0;-4.5,5,0;4,.5,0;4,-.5,0;-4.5,2,0;-3.5,2,0;5,-.5,0;5,.5,0;-3.5,4,0;-4.5,4,0;-4.5,3,0;-3.5,3,0;9,.866,0;
Duplicates	ChEBI185012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185012.sdf