CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187414 (101837)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey QRMUVFBZROTBPM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 15

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 0

XLogP3 0

XLogP 4.51

logP 3.3267

PSA 37.3

MR 75.6998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.45027

PM7_Total_Energy_ev -2796.12755

PM7_Electronic_Energy_ev -15588.12229

PM7_Dipole_Debye 2.55027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 340

PM7_COSMO_Volue_cubic_ang 332.19

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.7950792249202845

OPENEYE_Name (6~{E},8~{E},14~{E})-hexadeca-6,8,14-trien-10,12-diynoic acid

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

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

InChI 1/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/b3-2+,9-8+,11-10+

AuxInfo 1/1/N:12,9,6,4,2,1,3,5,7,8,10,13,15,16,14,11,17,18/E:(17,18)/F:12,9,6,4,2,1,3,5,7,8,10,13,15,16,14,11,18,17/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;s9;s10;s11;s13;s14s15;d11;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;-3.5,-.866,0;3.5,.866,0;-4,-1.732,0;-9,-1.732,0;3,1.7321,0;-5,-1.732,0;-8,-1.732,0;-6,-1.732,0;-7,-1.732,0;-9.5,-.866,0;-9.5,-2.5981,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;4,.866,0;-3.75,-2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-5,-2.232,0;-5,-1.232,0;-8,-1.232,0;-8,-2.232,0;-6,-2.232,0;-6,-1.232,0;-7,-1.232,0;-7,-2.232,0;-10,-2.5981,0;

Duplicates ChEBI187414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	QRMUVFBZROTBPM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	15
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	0
XLogP3	0
XLogP	4.51
logP	3.3267
PSA	37.3
MR	75.6998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.45027
PM7_Total_Energy_ev	-2796.12755
PM7_Electronic_Energy_ev	-15588.12229
PM7_Dipole_Debye	2.55027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	340
PM7_COSMO_Volue_cubic_ang	332.19
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.7950792249202845
OPENEYE_Name	(6~{E},8~{E},14~{E})-hexadeca-6,8,14-trien-10,12-diynoic acid
SMILES	C(#CC=CC=CCCCCC(=O)O)C#CC=CC
Canonical_SMILES	C/C=C/C#CC#C/C=C/C=C/CCCCC(=O)O
InChI	1/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/b3-2+,9-8+,11-10+
AuxInfo	1/1/N:12,9,6,4,2,1,3,5,7,8,10,13,15,16,14,11,17,18/E:(17,18)/F:12,9,6,4,2,1,3,5,7,8,10,13,15,16,14,11,18,17/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;s9;s10;s11;s13;s14s15;d11;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;-3.5,-.866,0;3.5,.866,0;-4,-1.732,0;-9,-1.732,0;3,1.7321,0;-5,-1.732,0;-8,-1.732,0;-6,-1.732,0;-7,-1.732,0;-9.5,-.866,0;-9.5,-2.5981,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;4,.866,0;-3.75,-2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-5,-2.232,0;-5,-1.232,0;-8,-1.232,0;-8,-2.232,0;-6,-2.232,0;-6,-1.232,0;-7,-1.232,0;-7,-2.232,0;-10,-2.5981,0;
Duplicates	ChEBI187414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187414.sdf