CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187425 (101848)

Formula C₁₇H₃₀O₂

MW 266.42

InChIKey LEIXEEFBKOMCEQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 16

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 4.96

logP 5.4944

PSA 37.3

MR 84.6568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.3609

PM7_Total_Energy_ev -3084.74209

PM7_Electronic_Energy_ev -22616.8954

PM7_Dipole_Debye 1.78893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 0.824

PM7_COSMO_Area_square_ang 344.74

PM7_COSMO_Volue_cubic_ang 401.93

PM7_Electron_Affinity_ev -0.824

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 10.472

PM7_Global_Hardness_ev 5.236

PM7_Global_Softness_ev 0.19098548510313215

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.309

PM7_Electrophilicity_ev 1.8588372803666922

OPENEYE_Name (9~{E},12~{E})-heptadeca-9,12-dienoic acid

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)O

Canonical_SMILES CCCC/C=C/C/C=C/CCCCCCCC(=O)O

InChI 1/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/b6-5+,9-8+

AuxInfo 1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,5,18,19/E:(18,19)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,5,19,18/rA:49nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;d5;s5;s1;s2;s3;s4;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;s19;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-4,10.3923,0;-5.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.9593,0;

Duplicates ChEBI187425

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.sdf

Formula	C₁₇H₃₀O₂
MW	266.42
InChIKey	LEIXEEFBKOMCEQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	16
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	4.96
logP	5.4944
PSA	37.3
MR	84.6568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.3609
PM7_Total_Energy_ev	-3084.74209
PM7_Electronic_Energy_ev	-22616.8954
PM7_Dipole_Debye	1.78893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	0.824
PM7_COSMO_Area_square_ang	344.74
PM7_COSMO_Volue_cubic_ang	401.93
PM7_Electron_Affinity_ev	-0.824
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	10.472
PM7_Global_Hardness_ev	5.236
PM7_Global_Softness_ev	0.19098548510313215
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.309
PM7_Electrophilicity_ev	1.8588372803666922
OPENEYE_Name	(9~{E},12~{E})-heptadeca-9,12-dienoic acid
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)O
Canonical_SMILES	CCCC/C=C/C/C=C/CCCCCCCC(=O)O
InChI	1/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/b6-5+,9-8+
AuxInfo	1/1/N:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,5,18,19/E:(18,19)/F:6,11,12,8,3,1,7,2,4,9,13,15,17,16,14,10,5,19,18/rA:49nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s11;s9;s10;s13;s14;s15s16;d5;s5;s1;s2;s3;s4;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;s19;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1,-3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-4,10.3923,0;-5.5,9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.9593,0;
Duplicates	ChEBI187425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187425.sdf