CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5968 (2594)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey PFGBAVLSGZLAAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.4884

PSA 54.37

MR 49.5678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.74903

PM7_Total_Energy_ev -2302.4724

PM7_Electronic_Energy_ev -13144.94228

PM7_Dipole_Debye 6.67998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 213.73

PM7_COSMO_Volue_cubic_ang 234.32

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 2.755954932782894

OPENEYE_Name (1~{R},2~{S},5~{S})-2-[(~{Z})-1-formyl-2-hydroxy-vinyl]-5-methyl-cyclopentanecarbaldehyde

SMILES C(=C(C=O)C1CCC(C1C=O)C)O

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

InChI 1/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3

InChI_3D 1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1

AuxInfo 1/0/N:10,6,5,1,2,3,9,4,8,7,13,11,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;w1s2;;s5;s3;s4s5s7;s6s7;s9;d2;d3;s1;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s13;/rC:.6891,3.3331,0;2.1882,2.4656,0;-1.6745,2.8406,0;1.1882,2.4666,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.6874,1.599,0;-1.3675,3.7923,0;1.19,4.1986,0;.1891,3.3336,0;2.4387,2.8983,0;-2.1633,2.7356,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;.9404,4.6319,0;

Duplicates ChEBI5968

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	PFGBAVLSGZLAAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.4884
PSA	54.37
MR	49.5678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.74903
PM7_Total_Energy_ev	-2302.4724
PM7_Electronic_Energy_ev	-13144.94228
PM7_Dipole_Debye	6.67998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	213.73
PM7_COSMO_Volue_cubic_ang	234.32
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	2.755954932782894
OPENEYE_Name	(1~{R},2~{S},5~{S})-2-[(~{Z})-1-formyl-2-hydroxy-vinyl]-5-methyl-cyclopentanecarbaldehyde
SMILES	C(=C(C=O)C1CCC(C1C=O)C)O
Canonical_SMILES	O/C=C(/[C@H]1CC[C@@H]([C@H]1C=O)C)C=O
InChI	1/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3
InChI_3D	1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1
AuxInfo	1/0/N:10,6,5,1,2,3,9,4,8,7,13,11,12/rA:27cCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;w1s2;;s5;s3;s4s5s7;s6s7;s9;d2;d3;s1;s1;s2;s3;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s13;/rC:.6891,3.3331,0;2.1882,2.4656,0;-1.6745,2.8406,0;1.1882,2.4666,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.6874,1.599,0;-1.3675,3.7923,0;1.19,4.1986,0;.1891,3.3336,0;2.4387,2.8983,0;-2.1633,2.7356,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;.9404,4.6319,0;
Duplicates	ChEBI5968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5968.sdf