CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192939 (106429)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey ZYRLCLLIRDCCSE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

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 6.15

logP 4.7823

PSA 37.3

MR 94.5118

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.77063

PM7_Total_Energy_ev -3422.9716

PM7_Electronic_Energy_ev -25987.98296

PM7_Dipole_Debye 1.98266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 383.92

PM7_COSMO_Volue_cubic_ang 440.23

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 10.925

PM7_Global_Hardness_ev 5.4625

PM7_Global_Softness_ev 0.18306636155606407

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.365625

PM7_Electrophilicity_ev 1.8987158123569794

OPENEYE_Name icosa-7,10,13-triynoic acid

SMILES C(#CCC#CCCCCCC)CC#CCCCCCC(=O)O

Canonical_SMILES CCCCCCC#CCC#CCC#CCCCCCC(=O)O

InChI 1/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9,12,15-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9,12,15-19H2,1H3,(H,21,22)

AuxInfo 1/1/N:8,14,18,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,21,22/E:(21,22)/F:8,14,18,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,22,21/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;t3;t4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14;s15s17;s16s18;d7;s7;s8;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:;1,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-9,0,0;5,-5,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-8,0,0;5,-4,0;-5,0,0;5,-1,0;-7,0,0;5,-3,0;-6,0,0;5,-2,0;-9.5,.866,0;-9.5,-.866,0;5.5,-5,0;4.5,-5,0;5,-5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5.5,0,0;5,.5,0;-8,.5,0;-8,-.5,0;4.5,-4,0;5.5,-4,0;-5,-.5,0;-5,.5,0;5.5,-1,0;4.5,-1,0;-7,.5,0;-7,-.5,0;4.5,-3,0;5.5,-3,0;-6,-.5,0;-6,.5,0;5.5,-2,0;4.5,-2,0;-10,-.866,0;

Duplicates ChEBI192939

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	ZYRLCLLIRDCCSE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
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	6.15
logP	4.7823
PSA	37.3
MR	94.5118
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.77063
PM7_Total_Energy_ev	-3422.9716
PM7_Electronic_Energy_ev	-25987.98296
PM7_Dipole_Debye	1.98266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	383.92
PM7_COSMO_Volue_cubic_ang	440.23
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	10.925
PM7_Global_Hardness_ev	5.4625
PM7_Global_Softness_ev	0.18306636155606407
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.365625
PM7_Electrophilicity_ev	1.8987158123569794
OPENEYE_Name	icosa-7,10,13-triynoic acid
SMILES	C(#CCC#CCCCCCC)CC#CCCCCCC(=O)O
Canonical_SMILES	CCCCCCC#CCC#CCC#CCCCCCC(=O)O
InChI	1/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9,12,15-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-6,9,12,15-19H2,1H3,(H,21,22)
AuxInfo	1/1/N:8,14,18,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,21,22/E:(21,22)/F:8,14,18,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,22,21/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;t3;t4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14;s15s17;s16s18;d7;s7;s8;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:;1,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-9,0,0;5,-5,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-8,0,0;5,-4,0;-5,0,0;5,-1,0;-7,0,0;5,-3,0;-6,0,0;5,-2,0;-9.5,.866,0;-9.5,-.866,0;5.5,-5,0;4.5,-5,0;5,-5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5.5,0,0;5,.5,0;-8,.5,0;-8,-.5,0;4.5,-4,0;5.5,-4,0;-5,-.5,0;-5,.5,0;5.5,-1,0;4.5,-1,0;-7,.5,0;-7,-.5,0;4.5,-3,0;5.5,-3,0;-6,-.5,0;-6,.5,0;5.5,-2,0;4.5,-2,0;-10,-.866,0;
Duplicates	ChEBI192939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192939.sdf