CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182902_s0 (97824)

Formula C₁₇H₃₂O₃

MW 284.44

InChIKey JFWVTGPGCLTDNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.3437

PSA 60.69

MR 86.3704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.5377

PM7_Total_Energy_ev -3406.27771

PM7_Electronic_Energy_ev -26541.08135

PM7_Dipole_Debye 2.19925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev 0.786

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 419.84

PM7_Electron_Affinity_ev -0.786

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 10.748

PM7_Global_Hardness_ev 5.374

PM7_Global_Softness_ev 0.18608113137327875

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.3435

PM7_Electrophilicity_ev 1.9584800893189431

OPENEYE_Name (2~{R},4~{S},5~{E})-heptadeca-5,16-diene-1,2,4-triol

SMILES C=CCCCCCCCCCC=CC(CC(CO)O)O

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

InChI 1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,12-13,16-20H,1,3-11,14-15H2

InChI_3D 1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,12-13,16-20H,1,3-11,14-15H2/b13-12+/t16-,17-/m1/s1

AuxInfo 1/0/N:1,2,5,7,9,11,13,12,10,8,6,3,4,14,15,16,17,18,19,20/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s3;s5;s6;s7;s8;s9;s10;s11s12;;;s4s14;s14s15;s15;s16;s17;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;1,0,0;6,8.6603,0;7,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;8,10.3923,0;9,12.1244,0;7.5,9.5263,0;8.5,11.2583,0;9.5,12.9904,0;8.366,9.0263,0;9.366,10.7583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.75,9.0933,0;7.25,8.2272,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;8.433,10.1423,0;7.567,10.6423,0;9.433,11.8744,0;8.567,12.3744,0;7.067,9.7763,0;8.067,11.5083,0;10,12.9904,0;8.366,8.5263,0;9.366,10.2583,0;

Duplicates ChEBI182902_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.sdf

Formula	C₁₇H₃₂O₃
MW	284.44
InChIKey	JFWVTGPGCLTDNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.3437
PSA	60.69
MR	86.3704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.5377
PM7_Total_Energy_ev	-3406.27771
PM7_Electronic_Energy_ev	-26541.08135
PM7_Dipole_Debye	2.19925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	0.786
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	419.84
PM7_Electron_Affinity_ev	-0.786
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	10.748
PM7_Global_Hardness_ev	5.374
PM7_Global_Softness_ev	0.18608113137327875
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.3435
PM7_Electrophilicity_ev	1.9584800893189431
OPENEYE_Name	(2~{R},4~{S},5~{E})-heptadeca-5,16-diene-1,2,4-triol
SMILES	C=CCCCCCCCCCC=CC(CC(CO)O)O
Canonical_SMILES	C=CCCCCCCCCC/C=C/[C@H](C[C@H](CO)O)O
InChI	1/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,12-13,16-20H,1,3-11,14-15H2
InChI_3D	1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,12-13,16-20H,1,3-11,14-15H2/b13-12+/t16-,17-/m1/s1
AuxInfo	1/0/N:1,2,5,7,9,11,13,12,10,8,6,3,4,14,15,16,17,18,19,20/rA:52cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s3;s5;s6;s7;s8;s9;s10;s11s12;;;s4s14;s14s15;s15;s16;s17;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;1,0,0;6,8.6603,0;7,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;8,10.3923,0;9,12.1244,0;7.5,9.5263,0;8.5,11.2583,0;9.5,12.9904,0;8.366,9.0263,0;9.366,10.7583,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;5.75,9.0933,0;7.25,8.2272,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;8.433,10.1423,0;7.567,10.6423,0;9.433,11.8744,0;8.567,12.3744,0;7.067,9.7763,0;8.067,11.5083,0;10,12.9904,0;8.366,8.5263,0;9.366,10.2583,0;
Duplicates	ChEBI182902_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182902_s0.sdf