CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190839 (104722)

Formula C₂₁H₃₄O₂

MW 318.5

InChIKey QQWDVOVXGKHITR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.6935

PSA 37.3

MR 102.527

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.60729

PM7_Total_Energy_ev -3628.35216

PM7_Electronic_Energy_ev -30664.72935

PM7_Dipole_Debye 3.60083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 371.98

PM7_COSMO_Volue_cubic_ang 497

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.669763942199142

OPENEYE_Name (2~{E},5~{E},12~{E},15~{E})-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

SMILES C(=CCCCCCC=CCC=CCCCCC)C(=O)C=CCO

Canonical_SMILES CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO

InChI 1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3

InChI_3D 1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+

AuxInfo 1/0/N:10,16,20,18,13,7,5,11,6,8,14,19,21,17,12,3,4,1,2,15,9,23,22/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;s1s2;;s5s6;s3;s7;s8;s4;s10;s12;s13;s14;s16s18;s17s19;d9;s15;s1;s2;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;s21;s21;s23;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-9,-1.7321,0;-7,-1.7321,0;-9.5,-2.5981,0;-6.5,-.866,0;-.5,.866,0;-14.5,-2.5981,0;-8,-1.7321,0;-1.5,-.866,0;-10.5,-2.5981,0;-5.5,-.866,0;0,3.4641,0;-13.5,-2.5981,0;-2.5,-.866,0;-11.5,-2.5981,0;-4.5,-.866,0;-12.5,-2.5981,0;-3.5,-.866,0;-1.5,.866,0;.5,4.3301,0;.5,0,0;.5,1.7321,0;-.25,-1.299,0;-1,2.5981,0;-9.25,-1.299,0;-6.75,-2.1651,0;-9.25,-3.0311,0;-6.75,-.433,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-15,-2.5981,0;-8,-2.2321,0;-8,-1.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-5.5,-1.366,0;-5.5,-.366,0;-.433,3.7141,0;.433,3.2141,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-4.5,-1.366,0;-4.5,-.366,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-3.5,-.366,0;-3.5,-1.366,0;.25,4.7631,0;

Duplicates ChEBI190839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.sdf

Formula	C₂₁H₃₄O₂
MW	318.5
InChIKey	QQWDVOVXGKHITR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.6935
PSA	37.3
MR	102.527
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.60729
PM7_Total_Energy_ev	-3628.35216
PM7_Electronic_Energy_ev	-30664.72935
PM7_Dipole_Debye	3.60083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	371.98
PM7_COSMO_Volue_cubic_ang	497
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.669763942199142
OPENEYE_Name	(2~{E},5~{E},12~{E},15~{E})-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one
SMILES	C(=CCCCCCC=CCC=CCCCCC)C(=O)C=CCO
Canonical_SMILES	CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO
InChI	1/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3
InChI_3D	1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+
AuxInfo	1/0/N:10,16,20,18,13,7,5,11,6,8,14,19,21,17,12,3,4,1,2,15,9,23,22/rA:57nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;s1s2;;s5s6;s3;s7;s8;s4;s10;s12;s13;s14;s16s18;s17s19;d9;s15;s1;s2;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;s21;s21;s23;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-9,-1.7321,0;-7,-1.7321,0;-9.5,-2.5981,0;-6.5,-.866,0;-.5,.866,0;-14.5,-2.5981,0;-8,-1.7321,0;-1.5,-.866,0;-10.5,-2.5981,0;-5.5,-.866,0;0,3.4641,0;-13.5,-2.5981,0;-2.5,-.866,0;-11.5,-2.5981,0;-4.5,-.866,0;-12.5,-2.5981,0;-3.5,-.866,0;-1.5,.866,0;.5,4.3301,0;.5,0,0;.5,1.7321,0;-.25,-1.299,0;-1,2.5981,0;-9.25,-1.299,0;-6.75,-2.1651,0;-9.25,-3.0311,0;-6.75,-.433,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-15,-2.5981,0;-8,-2.2321,0;-8,-1.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-5.5,-1.366,0;-5.5,-.366,0;-.433,3.7141,0;.433,3.2141,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-4.5,-1.366,0;-4.5,-.366,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-3.5,-.366,0;-3.5,-1.366,0;.25,4.7631,0;
Duplicates	ChEBI190839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190839.sdf