CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48530 (14042)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey UKNNCBXEELDDCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.4243

PSA 76.13

MR 78.1318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.85728

PM7_Total_Energy_ev -3764.27906

PM7_Electronic_Energy_ev -28621.87303

PM7_Dipole_Debye 3.51015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 315.45

PM7_COSMO_Volue_cubic_ang 381.27

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.619263773502405

OPENEYE_Name (1~{R},2~{S},3~{S})-1-hydroxy-3-methoxy-2-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxo-cyclohexanecarbaldehyde

SMILES C1(=O)CCC(C(C1OC)C2(C(O2)CC=C(C)C)C)(C=O)O

Canonical_SMILES CO[C@@H]1C(=O)CC[C@]([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)(O)C=O

InChI 1/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3

InChI_3D 1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1

AuxInfo 1/0/N:12,13,14,15,2,16,5,6,3,4,1,9,7,8,11,10,18,17,20,21,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s1;s5;s1;s7;;s3s6s8;s8s9;s4;s4;s11;;s2s9;d1;d3;s9s11;s10;s7s15;s2;s3;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:4.1516,1.4578,0;-1.8799,.6827,0;.8081,2.6009,0;-2.0542,1.6674,0;3.6582,2.3276,0;2.653,2.3323,0;3.6501,.5927,0;2.6449,.5973,0;;2.1412,1.4672,0;1,0,0;-2.9942,2.0087,0;-1.2887,2.3107,0;1.3033,-1.7235,0;5.5276,-.0965,0;-.9399,.3413,0;5.1516,1.4532,0;.9883,3.5846,0;.5,.8682,0;1.3735,.8265,0;4.5888,.2481,0;-2.2627,.361,0;.3372,2.433,0;4.1291,2.4956,0;3.5741,2.8205,0;2.7431,2.8241,0;2.1846,2.5074,0;3.5614,.1006,0;2.7304,.1047,0;-.0866,-.4924,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-3.4642,2.1794,0;-1.6103,2.6935,0;-.967,1.9279,0;-.9059,2.6324,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;5.6999,.3729,0;5.3553,-.5659,0;5.997,-.2688,0;-.7693,.8113,0;-1.1106,-.1286,0;.9041,.9988,0;

Duplicates ChEBI48530

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	UKNNCBXEELDDCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.4243
PSA	76.13
MR	78.1318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.85728
PM7_Total_Energy_ev	-3764.27906
PM7_Electronic_Energy_ev	-28621.87303
PM7_Dipole_Debye	3.51015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	315.45
PM7_COSMO_Volue_cubic_ang	381.27
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.619263773502405
OPENEYE_Name	(1~{R},2~{S},3~{S})-1-hydroxy-3-methoxy-2-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxo-cyclohexanecarbaldehyde
SMILES	C1(=O)CCC(C(C1OC)C2(C(O2)CC=C(C)C)C)(C=O)O
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@]([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)(O)C=O
InChI	1/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3
InChI_3D	1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
AuxInfo	1/0/N:12,13,14,15,2,16,5,6,3,4,1,9,7,8,11,10,18,17,20,21,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s1;s5;s1;s7;;s3s6s8;s8s9;s4;s4;s11;;s2s9;d1;d3;s9s11;s10;s7s15;s2;s3;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:4.1516,1.4578,0;-1.8799,.6827,0;.8081,2.6009,0;-2.0542,1.6674,0;3.6582,2.3276,0;2.653,2.3323,0;3.6501,.5927,0;2.6449,.5973,0;;2.1412,1.4672,0;1,0,0;-2.9942,2.0087,0;-1.2887,2.3107,0;1.3033,-1.7235,0;5.5276,-.0965,0;-.9399,.3413,0;5.1516,1.4532,0;.9883,3.5846,0;.5,.8682,0;1.3735,.8265,0;4.5888,.2481,0;-2.2627,.361,0;.3372,2.433,0;4.1291,2.4956,0;3.5741,2.8205,0;2.7431,2.8241,0;2.1846,2.5074,0;3.5614,.1006,0;2.7304,.1047,0;-.0866,-.4924,0;-3.1649,1.5387,0;-2.8235,2.4787,0;-3.4642,2.1794,0;-1.6103,2.6935,0;-.967,1.9279,0;-.9059,2.6324,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;5.6999,.3729,0;5.3553,-.5659,0;5.997,-.2688,0;-.7693,.8113,0;-1.1106,-.1286,0;.9041,.9988,0;
Duplicates	ChEBI48530
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48530.sdf