CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37252 (12030)

Formula C₁₆H₃₀O₂

MW 254.41

InChIKey ZVRMGCSSSYZGSM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 5.94

logP 5.3283

PSA 37.3

MR 80.3238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.18122

PM7_Total_Energy_ev -2962.50829

PM7_Electronic_Energy_ev -19514.32096

PM7_Dipole_Debye 2.45635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 363.22

PM7_COSMO_Volue_cubic_ang 374.29

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 2.8707296416938113

OPENEYE_Name (~{E})-hexadec-2-enoic acid

SMILES C(=CCCCCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCCCCC/C=C/C(=O)O

InChI 1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+

AuxInfo 1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,17,18/E:(17,18)/F:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-.25,2.1651,0;

Duplicates ChEBI37252;ChEBI179828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.sdf

Formula	C₁₆H₃₀O₂
MW	254.41
InChIKey	ZVRMGCSSSYZGSM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	5.94
logP	5.3283
PSA	37.3
MR	80.3238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.18122
PM7_Total_Energy_ev	-2962.50829
PM7_Electronic_Energy_ev	-19514.32096
PM7_Dipole_Debye	2.45635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	363.22
PM7_COSMO_Volue_cubic_ang	374.29
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	2.8707296416938113
OPENEYE_Name	(~{E})-hexadec-2-enoic acid
SMILES	C(=CCCCCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C(=O)O
InChI	1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
AuxInfo	1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,17,18/E:(17,18)/F:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,3,18,17/rA:48nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-.25,2.1651,0;
Duplicates	ChEBI37252;ChEBI179828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37252.sdf