CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185820 (100408)

Formula C₁₇H₃₂O₃

MW 284.44

InChIKey VFLQJBVJJLGBKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 2

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 5.36

logP 4.3639

PSA 46.53

MR 84.1658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.98232

PM7_Total_Energy_ev -3407.81981

PM7_Electronic_Energy_ev -23597.51624

PM7_Dipole_Debye 4.65092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.682

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 380.14

PM7_COSMO_Volue_cubic_ang 400.47

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 10.682

PM7_Energy_Gap_ev 11.458

PM7_Global_Hardness_ev 5.729

PM7_Global_Softness_ev 0.17455053237912377

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.43225

PM7_Electrophilicity_ev 2.1410550706929654

OPENEYE_Name (5~{R})-5-[(1~{R})-1-hydroxytridecyl]tetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)C(CCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC[C@H]([C@H]1CCC(=O)O1)O

InChI 1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3

InChI_3D 1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3/t15-,16-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,2,17,4,1,20,18,19/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4s16;d1;s1s4;s17;s2;s2;s3;s3;s4;s5;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;s20;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;8.201,12.8523,0;7.7,11.9868,0;7.1991,11.1213,0;6.6982,10.2558,0;6.1973,9.3904,0;5.6964,8.5249,0;5.1954,7.6594,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0554,1.9655,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.7682,13.1028,0;8.6337,12.6019,0;8.4514,13.2851,0;8.1328,11.7364,0;7.2673,12.2373,0;7.6319,10.8709,0;6.7664,11.3718,0;7.131,10.0054,0;6.2655,10.5063,0;6.63,9.1399,0;5.7645,9.6408,0;6.1291,8.2744,0;5.2636,8.7753,0;5.6282,7.4089,0;4.7627,7.9098,0;5.1273,6.5434,0;4.2618,7.0443,0;4.6263,5.6779,0;3.7609,6.1788,0;4.1254,4.8124,0;3.2599,5.3134,0;3.6245,3.9469,0;2.759,4.4479,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;3.0549,1.4655,0;

Duplicates ChEBI185820

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.sdf

Formula	C₁₇H₃₂O₃
MW	284.44
InChIKey	VFLQJBVJJLGBKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	2
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	5.36
logP	4.3639
PSA	46.53
MR	84.1658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.98232
PM7_Total_Energy_ev	-3407.81981
PM7_Electronic_Energy_ev	-23597.51624
PM7_Dipole_Debye	4.65092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.682
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	380.14
PM7_COSMO_Volue_cubic_ang	400.47
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	10.682
PM7_Energy_Gap_ev	11.458
PM7_Global_Hardness_ev	5.729
PM7_Global_Softness_ev	0.17455053237912377
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.43225
PM7_Electrophilicity_ev	2.1410550706929654
OPENEYE_Name	(5~{R})-5-[(1~{R})-1-hydroxytridecyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)C(CCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC[C@H]([C@H]1CCC(=O)O1)O
InChI	1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3
InChI_3D	1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3/t15-,16-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,2,17,4,1,20,18,19/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4s16;d1;s1s4;s17;s2;s2;s3;s3;s4;s5;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;s20;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;8.201,12.8523,0;7.7,11.9868,0;7.1991,11.1213,0;6.6982,10.2558,0;6.1973,9.3904,0;5.6964,8.5249,0;5.1954,7.6594,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0554,1.9655,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.7682,13.1028,0;8.6337,12.6019,0;8.4514,13.2851,0;8.1328,11.7364,0;7.2673,12.2373,0;7.6319,10.8709,0;6.7664,11.3718,0;7.131,10.0054,0;6.2655,10.5063,0;6.63,9.1399,0;5.7645,9.6408,0;6.1291,8.2744,0;5.2636,8.7753,0;5.6282,7.4089,0;4.7627,7.9098,0;5.1273,6.5434,0;4.2618,7.0443,0;4.6263,5.6779,0;3.7609,6.1788,0;4.1254,4.8124,0;3.2599,5.3134,0;3.6245,3.9469,0;2.759,4.4479,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;3.0549,1.4655,0;
Duplicates	ChEBI185820
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185820.sdf