CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199098 (2542046)

Formula C₉H₁₄O₂

MW 154.21

InChIKey JQNFKXWEJORMGJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 1.6991

PSA 29.6

MR 44.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.66259

PM7_Total_Energy_ev -1883.45981

PM7_Electronic_Energy_ev -9536.67611

PM7_Dipole_Debye 2.25406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 215.65

PM7_COSMO_Volue_cubic_ang 214.02

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 3.173290134994808

OPENEYE_Name (~{E})-3-[(2~{R},3~{R})-3-butyloxiran-2-yl]prop-2-enal

SMILES C(=CC1C(O1)CCCC)C=O

Canonical_SMILES CCCC[C@H]1O[C@@H]1/C=C/C=O

InChI 1/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3

InChI_3D 1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+/t8-,9-/m1/s1

AuxInfo 1/0/N:6,8,9,1,7,2,3,5,4,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;;s5;s6;s7s8;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;4.7598,1.3654,0;1.9399,.3413,0;3.8198,1.024,0;2.8799,.6827,0;-.5199,-2.9546,0;.5,.8682,0;-1.496,-1.006,0;.2098,-1.3061,0;-1.7559,-2.4833,0;-.47,.1707,0;1.0866,-.4924,0;4.5891,1.8353,0;4.9304,.8954,0;5.2297,1.536,0;1.7693,.8113,0;2.1106,-.1286,0;3.9905,.5541,0;3.6491,1.494,0;2.7092,1.1527,0;3.0505,.2127,0;

Duplicates CHEMBL5199098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	JQNFKXWEJORMGJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	1.6991
PSA	29.6
MR	44.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.66259
PM7_Total_Energy_ev	-1883.45981
PM7_Electronic_Energy_ev	-9536.67611
PM7_Dipole_Debye	2.25406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	215.65
PM7_COSMO_Volue_cubic_ang	214.02
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	3.173290134994808
OPENEYE_Name	(~{E})-3-[(2~{R},3~{R})-3-butyloxiran-2-yl]prop-2-enal
SMILES	C(=CC1C(O1)CCCC)C=O
Canonical_SMILES	CCCC[C@H]1O[C@@H]1/C=C/C=O
InChI	1/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3
InChI_3D	1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+/t8-,9-/m1/s1
AuxInfo	1/0/N:6,8,9,1,7,2,3,5,4,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;;s5;s6;s7s8;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;4.7598,1.3654,0;1.9399,.3413,0;3.8198,1.024,0;2.8799,.6827,0;-.5199,-2.9546,0;.5,.8682,0;-1.496,-1.006,0;.2098,-1.3061,0;-1.7559,-2.4833,0;-.47,.1707,0;1.0866,-.4924,0;4.5891,1.8353,0;4.9304,.8954,0;5.2297,1.536,0;1.7693,.8113,0;2.1106,-.1286,0;3.9905,.5541,0;3.6491,1.494,0;2.7092,1.1527,0;3.0505,.2127,0;
Duplicates	CHEMBL5199098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199098.sdf