CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184524_s0 (99229)

Formula C₁₆H₃₂O₃

MW 272.43

InChIKey QWMAMXJYEIAKRF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 4.7871

PSA 46.53

MR 81.8828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.14534

PM7_Total_Energy_ev -3285.02606

PM7_Electronic_Energy_ev -22634.98354

PM7_Dipole_Debye 3.26222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 392.74

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 1.9003477758929412

OPENEYE_Name (9~{R})-9-methoxypentadecanoic acid

SMILES C(=O)(CCCCCCCC(CCCCCC)OC)O

Canonical_SMILES CCCCCC[C@H](CCCCCCCC(=O)O)OC

InChI 1/C16H32O3/c1-3-4-5-9-12-15(19-2)13-10-7-6-8-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H32O3/c1-3-4-5-9-12-15(19-2)13-10-7-6-8-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/t15-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,10,11,8,12,13,6,14,15,4,16,1,17,18,19/E:(17,18)/F:2,3,5,7,9,10,11,8,12,13,6,14,15,4,16,1,18,17,19/rA:51cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14s15;d1;s1;s3s16;s2;s2;s2;s3;s3;s3;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;s18;/rC:;-7,-12.1244,0;-5.732,-5.9282,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-4.866,-6.4282,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-5.982,-6.3612,0;-5.482,-5.4952,0;-6.1651,-5.6782,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-.25,1.299,0;

Duplicates ChEBI184524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.sdf

Formula	C₁₆H₃₂O₃
MW	272.43
InChIKey	QWMAMXJYEIAKRF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	4.7871
PSA	46.53
MR	81.8828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.14534
PM7_Total_Energy_ev	-3285.02606
PM7_Electronic_Energy_ev	-22634.98354
PM7_Dipole_Debye	3.26222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	392.74
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	1.9003477758929412
OPENEYE_Name	(9~{R})-9-methoxypentadecanoic acid
SMILES	C(=O)(CCCCCCCC(CCCCCC)OC)O
Canonical_SMILES	CCCCCC[C@H](CCCCCCCC(=O)O)OC
InChI	1/C16H32O3/c1-3-4-5-9-12-15(19-2)13-10-7-6-8-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H32O3/c1-3-4-5-9-12-15(19-2)13-10-7-6-8-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/t15-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,10,11,8,12,13,6,14,15,4,16,1,17,18,19/E:(17,18)/F:2,3,5,7,9,10,11,8,12,13,6,14,15,4,16,1,18,17,19/rA:51cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14s15;d1;s1;s3s16;s2;s2;s2;s3;s3;s3;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;s18;/rC:;-7,-12.1244,0;-5.732,-5.9282,0;-.5,-.866,0;-6.5,-11.2583,0;-1,-1.7321,0;-6,-10.3923,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-2,-3.4641,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;1,0,0;-.5,.866,0;-4.866,-6.4282,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-5.982,-6.3612,0;-5.482,-5.4952,0;-6.1651,-5.6782,0;-.933,-.616,0;-.067,-1.116,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-.25,1.299,0;
Duplicates	ChEBI184524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184524_s0.sdf