CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182443_s0 (97555)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey LKOCXGZSSYQSLN-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.0884

PSA 86.99

MR 72.3994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.06287

PM7_Total_Energy_ev -3613.61327

PM7_Electronic_Energy_ev -27212.46747

PM7_Dipole_Debye 5.43136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev 0.566

PM7_COSMO_Area_square_ang 282.86

PM7_COSMO_Volue_cubic_ang 338.55

PM7_Electron_Affinity_ev -0.566

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 10.224

PM7_Global_Hardness_ev 5.112

PM7_Global_Softness_ev 0.19561815336463223

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.278

PM7_Electrophilicity_ev 2.02133372456964

OPENEYE_Name (1~{R},5~{R},8~{S},9~{R})-8-hydroxy-4-(1-hydroxy-1-methyl-ethyl)-10-oxatricyclo[7.2.1.0^{1,5}]dodec-3-ene-8-carboxylic acid

SMILES C1=C(C2CCC(C3CC2(C1)CO3)(C(=O)O)O)C(C)(C)O

Canonical_SMILES OC(=O)[C@]1(O)CC[C@@H]2[C@]3(C[C@H]1OC3)CC=C2C(O)(C)C

InChI 1/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/t10-,11+,14-,15-/m0/s1

AuxInfo 1/1/N:13,14,1,5,4,6,7,8,2,9,10,3,15,12,11,16,18,20,19,17/E:(1,2)(16,17)/F:13,14,1,5,4,6,7,8,2,9,10,3,15,12,11,18,16,20,19,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s2s5;s7;s3s6s10;s4s7s8s9;;;s2s13s14;d3;s8s10;s3;s11;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s18;s19;s20;/rC:;-.309,-.9511,0;3.8791,-3.4828,0;1,0,0;.4551,-2.5378,0;1.2082,-3.1958,0;2.273,-1.2171,0;2.0001,-.2283,0;.5,-1.5388,0;2.666,-2.1366,0;2.1921,-3.0172,0;1.309,-.9511,0;-2.2824,-.5408,0;-2.9244,-1.8009,0;-1.9734,-1.4918,0;4.1307,-4.4506,0;2.7229,-.9193,0;4.5914,-2.781,0;2.1136,-4.7655,0;-1.6643,-2.4429,0;-.2939,.4045,0;.9477,.4973,0;1.4891,.104,0;.2182,-2.9781,0;-.0268,-2.4048,0;1.4047,-3.6555,0;.8037,-3.4897,0;2.2954,-.7176,0;2.7649,-1.1278,0;2.3456,.1331,0;1.6387,.1173,0;.9403,-1.7758,0;3.0425,-2.4656,0;-1.8069,-.3863,0;-2.4369,-.0653,0;-2.7579,-.6953,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;5.0734,-2.914,0;2.535,-5.0346,0;-1.9989,-2.8145,0;

Duplicates ChEBI182443_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	LKOCXGZSSYQSLN-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.0884
PSA	86.99
MR	72.3994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.06287
PM7_Total_Energy_ev	-3613.61327
PM7_Electronic_Energy_ev	-27212.46747
PM7_Dipole_Debye	5.43136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	0.566
PM7_COSMO_Area_square_ang	282.86
PM7_COSMO_Volue_cubic_ang	338.55
PM7_Electron_Affinity_ev	-0.566
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	10.224
PM7_Global_Hardness_ev	5.112
PM7_Global_Softness_ev	0.19561815336463223
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.278
PM7_Electrophilicity_ev	2.02133372456964
OPENEYE_Name	(1~{R},5~{R},8~{S},9~{R})-8-hydroxy-4-(1-hydroxy-1-methyl-ethyl)-10-oxatricyclo[7.2.1.0^{1,5}]dodec-3-ene-8-carboxylic acid
SMILES	C1=C(C2CCC(C3CC2(C1)CO3)(C(=O)O)O)C(C)(C)O
Canonical_SMILES	OC(=O)[C@]1(O)CC[C@@H]2[C@]3(C[C@H]1OC3)CC=C2C(O)(C)C
InChI	1/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/t10-,11+,14-,15-/m0/s1
AuxInfo	1/1/N:13,14,1,5,4,6,7,8,2,9,10,3,15,12,11,16,18,20,19,17/E:(1,2)(16,17)/F:13,14,1,5,4,6,7,8,2,9,10,3,15,12,11,18,16,20,19,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s2s5;s7;s3s6s10;s4s7s8s9;;;s2s13s14;d3;s8s10;s3;s11;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s18;s19;s20;/rC:;-.309,-.9511,0;3.8791,-3.4828,0;1,0,0;.4551,-2.5378,0;1.2082,-3.1958,0;2.273,-1.2171,0;2.0001,-.2283,0;.5,-1.5388,0;2.666,-2.1366,0;2.1921,-3.0172,0;1.309,-.9511,0;-2.2824,-.5408,0;-2.9244,-1.8009,0;-1.9734,-1.4918,0;4.1307,-4.4506,0;2.7229,-.9193,0;4.5914,-2.781,0;2.1136,-4.7655,0;-1.6643,-2.4429,0;-.2939,.4045,0;.9477,.4973,0;1.4891,.104,0;.2182,-2.9781,0;-.0268,-2.4048,0;1.4047,-3.6555,0;.8037,-3.4897,0;2.2954,-.7176,0;2.7649,-1.1278,0;2.3456,.1331,0;1.6387,.1173,0;.9403,-1.7758,0;3.0425,-2.4656,0;-1.8069,-.3863,0;-2.4369,-.0653,0;-2.7579,-.6953,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;5.0734,-2.914,0;2.535,-5.0346,0;-1.9989,-2.8145,0;
Duplicates	ChEBI182443_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182443_s0.sdf