CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188509 (102816)

Formula C₁₉H₃₆O₄

MW 328.49

InChIKey SWEGNKPVDQBJAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.7925

PSA 66.76

MR 96.5816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.15253

PM7_Total_Energy_ev -4001.62975

PM7_Electronic_Energy_ev -28645.99073

PM7_Dipole_Debye 2.24595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 443

PM7_COSMO_Volue_cubic_ang 462.01

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 2.726349394809724

OPENEYE_Name (~{E})-1-[(2~{S})-2,3-dihydroxypropoxy]hexadec-4-en-6-one

SMILES C(=CCCCOCC(CO)O)C(=O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC(=O)/C=C/CCCOC[C@H](CO)O

InChI 1/C19H36O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,19-20,22H,2-10,12-13,15-17H2,1H3

InChI_3D 1S/C19H36O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,19-20,22H,2-10,12-13,15-17H2,1H3/b14-11+/t19-/m0/s1

AuxInfo 1/0/N:4,7,10,12,14,15,13,11,5,9,2,8,6,1,16,17,18,3,19,21,20,22,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13s14;s8;;;s17s18;d3;s17;s19;s16s18;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;s17;s17;s18;s18;s19;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;7.7942,-2.768,0;0,-1.7321,0;0,1.7321,0;6.9282,-2.268,0;.5,-2.5981,0;.866,1.2321,0;6.0622,-1.768,0;1.7321,.7321,0;5.1962,-1.268,0;2.5981,.232,0;4.3301,-.768,0;3.4641,-.268,0;1,-3.4641,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-1.5,.866,0;3.5,-7.7942,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;8.0442,-2.3349,0;7.5442,-3.201,0;8.2272,-3.018,0;.433,-1.4821,0;-.433,-1.9821,0;.25,2.1651,0;-.433,1.9821,0;6.6782,-2.701,0;7.1782,-1.8349,0;.933,-2.3481,0;.067,-2.8481,0;1.116,1.6651,0;.616,.799,0;5.8122,-2.201,0;6.3122,-1.3349,0;1.9821,1.1651,0;1.4821,.299,0;4.9462,-1.701,0;5.4462,-.8349,0;2.8481,.6651,0;2.3481,-.201,0;4.0801,-1.201,0;4.5801,-.3349,0;3.7141,.1651,0;3.2141,-.701,0;1.433,-3.2141,0;.567,-3.7141,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;4,-7.7942,0;1.634,-7.0622,0;

Duplicates ChEBI188509

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.sdf

Formula	C₁₉H₃₆O₄
MW	328.49
InChIKey	SWEGNKPVDQBJAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.7925
PSA	66.76
MR	96.5816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.15253
PM7_Total_Energy_ev	-4001.62975
PM7_Electronic_Energy_ev	-28645.99073
PM7_Dipole_Debye	2.24595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	443
PM7_COSMO_Volue_cubic_ang	462.01
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	2.726349394809724
OPENEYE_Name	(~{E})-1-[(2~{S})-2,3-dihydroxypropoxy]hexadec-4-en-6-one
SMILES	C(=CCCCOCC(CO)O)C(=O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC(=O)/C=C/CCCOC[C@H](CO)O
InChI	1/C19H36O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,19-20,22H,2-10,12-13,15-17H2,1H3
InChI_3D	1S/C19H36O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,19-20,22H,2-10,12-13,15-17H2,1H3/b14-11+/t19-/m0/s1
AuxInfo	1/0/N:4,7,10,12,14,15,13,11,5,9,2,8,6,1,16,17,18,3,19,21,20,22,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13s14;s8;;;s17s18;d3;s17;s19;s16s18;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;s17;s17;s18;s18;s19;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;7.7942,-2.768,0;0,-1.7321,0;0,1.7321,0;6.9282,-2.268,0;.5,-2.5981,0;.866,1.2321,0;6.0622,-1.768,0;1.7321,.7321,0;5.1962,-1.268,0;2.5981,.232,0;4.3301,-.768,0;3.4641,-.268,0;1,-3.4641,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-1.5,.866,0;3.5,-7.7942,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;8.0442,-2.3349,0;7.5442,-3.201,0;8.2272,-3.018,0;.433,-1.4821,0;-.433,-1.9821,0;.25,2.1651,0;-.433,1.9821,0;6.6782,-2.701,0;7.1782,-1.8349,0;.933,-2.3481,0;.067,-2.8481,0;1.116,1.6651,0;.616,.799,0;5.8122,-2.201,0;6.3122,-1.3349,0;1.9821,1.1651,0;1.4821,.299,0;4.9462,-1.701,0;5.4462,-.8349,0;2.8481,.6651,0;2.3481,-.201,0;4.0801,-1.201,0;4.5801,-.3349,0;3.7141,.1651,0;3.2141,-.701,0;1.433,-3.2141,0;.567,-3.7141,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;4,-7.7942,0;1.634,-7.0622,0;
Duplicates	ChEBI188509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188509.sdf