CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50626_s0 (14461)

Formula C₁₆H₃₂O₂

MW 256.43

InChIKey BKBDVQVDRVGXKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 1

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 5.89

logP 4.6374

PSA 37.3

MR 80.3878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.51083

PM7_Total_Energy_ev -2989.339

PM7_Electronic_Energy_ev -19819.16082

PM7_Dipole_Debye 3.43459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.382

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 368.31

PM7_COSMO_Volue_cubic_ang 375.54

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 10.382

PM7_Energy_Gap_ev 10.474

PM7_Global_Hardness_ev 5.237

PM7_Global_Softness_ev 0.19094901661256444

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -1.30925

PM7_Electrophilicity_ev 2.5273080962383045

OPENEYE_Name (2~{R})-2-hydroxyhexadecanal

SMILES C(=O)C(CCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H](C=O)O

InChI 1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3

InChI_3D 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;d1;s16;s1;s2;s2;s2;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:;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.25,.433,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;

Duplicates ChEBI50626_s0;ChEBI138635

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.sdf

Formula	C₁₆H₃₂O₂
MW	256.43
InChIKey	BKBDVQVDRVGXKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	1
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	5.89
logP	4.6374
PSA	37.3
MR	80.3878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.51083
PM7_Total_Energy_ev	-2989.339
PM7_Electronic_Energy_ev	-19819.16082
PM7_Dipole_Debye	3.43459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.382
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	368.31
PM7_COSMO_Volue_cubic_ang	375.54
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	10.382
PM7_Energy_Gap_ev	10.474
PM7_Global_Hardness_ev	5.237
PM7_Global_Softness_ev	0.19094901661256444
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-1.30925
PM7_Electrophilicity_ev	2.5273080962383045
OPENEYE_Name	(2~{R})-2-hydroxyhexadecanal
SMILES	C(=O)C(CCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](C=O)O
InChI	1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3
InChI_3D	1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,1,16,17,18/rA:50cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;d1;s16;s1;s2;s2;s2;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:;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;.366,-1.366,0;-.25,.433,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;
Duplicates	ChEBI50626_s0;ChEBI138635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50626_s0.sdf