CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180831_s0 (96613)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey HIOMEXREAUSUBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

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 2.5

logP 2.0892

PSA 29.6

MR 48.881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.72606

PM7_Total_Energy_ev -2033.42314

PM7_Electronic_Energy_ev -10828.4731

PM7_Dipole_Debye 2.30233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 235.44

PM7_COSMO_Volue_cubic_ang 235.89

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.531

PM7_Electronigativity_ev 5.531

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 3.176735306334372

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

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

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

InChI 1/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3

InChI_3D 1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m1/s1

AuxInfo 1/0/N:6,8,10,9,1,7,2,3,5,4,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;;s5;s6;s7;s8s9;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;5.6997,1.7067,0;1.9399,.3413,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-.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;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;

Duplicates ChEBI180831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	HIOMEXREAUSUBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
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	2.5
logP	2.0892
PSA	29.6
MR	48.881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.72606
PM7_Total_Energy_ev	-2033.42314
PM7_Electronic_Energy_ev	-10828.4731
PM7_Dipole_Debye	2.30233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	235.44
PM7_COSMO_Volue_cubic_ang	235.89
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.531
PM7_Electronigativity_ev	5.531
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	3.176735306334372
OPENEYE_Name	(~{E})-3-[(2~{R},3~{R})-3-pentyloxiran-2-yl]prop-2-enal
SMILES	C(=CC1C(O1)CCCCC)C=O
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1/C=C/C=O
InChI	1/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3
InChI_3D	1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m1/s1
AuxInfo	1/0/N:6,8,10,9,1,7,2,3,5,4,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;s4;;s5;s6;s7;s8s9;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;5.6997,1.7067,0;1.9399,.3413,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-.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;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;
Duplicates	ChEBI180831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180831_s0.sdf