CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181692_s0 (97144)

Formula C₁₃H₂₂O₄

MW 242.31

InChIKey KCLMUIFNZXEZFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.6044

PSA 69.92

MR 64.2894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.1695

PM7_Total_Energy_ev -3069.30043

PM7_Electronic_Energy_ev -22237.27278

PM7_Dipole_Debye 2.77523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev 0.511

PM7_COSMO_Area_square_ang 257.86

PM7_COSMO_Volue_cubic_ang 301.59

PM7_Electron_Affinity_ev -0.511

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 1.9021125694226135

OPENEYE_Name (1~{S},3~{R},5~{R},8~{S})-8-[(~{E},3~{S})-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol

SMILES C(=CC(C)O)C1(C2(CC(CC1(OC2)C)O)C)O

Canonical_SMILES C[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@]1(C)C[C@@H](C2)O)O

InChI 1/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3

InChI_3D 1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+/t9-,10+,11-,12+,13-/m0/s1

AuxInfo 1/0/N:12,10,11,2,1,3,4,5,13,6,8,9,7,17,15,16,14/rA:39cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3s4;s1;s3s5s7;s4s7;s8;s9;;s2s12;s5s9;s6;s7;s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;/rC:.4404,1.062,0;.2713,2.0476,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;;-.9053,-.0567,0;-1.5056,.8716,0;-1.5056,-.866,0;-1.6873,1.8549,0;-1.8291,-2.5858,0;1.8092,3.3262,0;1.0403,2.6869,0;-2.4554,-.4956,0;1.3395,-1.1261,0;.3659,-1.2594,0;1.6795,1.9179,0;.9095,.8889,0;-.1978,2.2208,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;.3836,.3207,0;-2.179,1.7641,0;-1.7782,2.3466,0;-1.1957,1.9458,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.9215,-3.0772,0;2.1289,2.9417,0;1.4896,3.7107,0;2.1937,3.6458,0;.7206,3.0714,0;1.8095,-.9556,0;.2499,-1.7458,0;2.1723,2.0025,0;

Duplicates ChEBI181692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.sdf

Formula	C₁₃H₂₂O₄
MW	242.31
InChIKey	KCLMUIFNZXEZFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.6044
PSA	69.92
MR	64.2894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.1695
PM7_Total_Energy_ev	-3069.30043
PM7_Electronic_Energy_ev	-22237.27278
PM7_Dipole_Debye	2.77523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	0.511
PM7_COSMO_Area_square_ang	257.86
PM7_COSMO_Volue_cubic_ang	301.59
PM7_Electron_Affinity_ev	-0.511
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	1.9021125694226135
OPENEYE_Name	(1~{S},3~{R},5~{R},8~{S})-8-[(~{E},3~{S})-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
SMILES	C(=CC(C)O)C1(C2(CC(CC1(OC2)C)O)C)O
Canonical_SMILES	C[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@]1(C)C[C@@H](C2)O)O
InChI	1/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3
InChI_3D	1S/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+/t9-,10+,11-,12+,13-/m0/s1
AuxInfo	1/0/N:12,10,11,2,1,3,4,5,13,6,8,9,7,17,15,16,14/rA:39cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s3s4;s1;s3s5s7;s4s7;s8;s9;;s2s12;s5s9;s6;s7;s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;/rC:.4404,1.062,0;.2713,2.0476,0;-.5,.8716,0;-.5,-.866,0;-2.4504,.51,0;;-.9053,-.0567,0;-1.5056,.8716,0;-1.5056,-.866,0;-1.6873,1.8549,0;-1.8291,-2.5858,0;1.8092,3.3262,0;1.0403,2.6869,0;-2.4554,-.4956,0;1.3395,-1.1261,0;.3659,-1.2594,0;1.6795,1.9179,0;.9095,.8889,0;-.1978,2.2208,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.9469,.4509,0;-2.5702,.9954,0;.3836,.3207,0;-2.179,1.7641,0;-1.7782,2.3466,0;-1.1957,1.9458,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-1.9215,-3.0772,0;2.1289,2.9417,0;1.4896,3.7107,0;2.1937,3.6458,0;.7206,3.0714,0;1.8095,-.9556,0;.2499,-1.7458,0;2.1723,2.0025,0;
Duplicates	ChEBI181692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181692_s0.sdf