CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178125_s0 (94283)

Formula C₇H₁₀O₂

MW 126.15

InChIKey PGTKHYGKDOAHEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

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 1.02

logP 0.9189

PSA 29.6

MR 34.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.71716

PM7_Total_Energy_ev -1583.5434

PM7_Electronic_Energy_ev -7028.5457

PM7_Dipole_Debye 2.23175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 175.63

PM7_COSMO_Volue_cubic_ang 170.59

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 3.177884112149533

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

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

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

InChI 1/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3

InChI_3D 1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+/t6-,7-/m1/s1

AuxInfo 1/0/N:6,7,1,2,3,5,4,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:w1;s1;s2;s4;;s5s6;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;-.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;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;1.7693,.8113,0;2.1106,-.1286,0;

Duplicates ChEBI178125_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	PGTKHYGKDOAHEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
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	1.02
logP	0.9189
PSA	29.6
MR	34.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.71716
PM7_Total_Energy_ev	-1583.5434
PM7_Electronic_Energy_ev	-7028.5457
PM7_Dipole_Debye	2.23175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	175.63
PM7_COSMO_Volue_cubic_ang	170.59
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	3.177884112149533
OPENEYE_Name	(~{E})-3-[(2~{R},3~{R})-3-ethyloxiran-2-yl]prop-2-enal
SMILES	C(=CC1C(O1)CC)C=O
Canonical_SMILES	CC[C@H]1O[C@@H]1/C=C/C=O
InChI	1/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3
InChI_3D	1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+/t6-,7-/m1/s1
AuxInfo	1/0/N:6,7,1,2,3,5,4,8,9/rA:19cCCCCCCCOOHHHHHHHHHH/rB:w1;s1;s2;s4;;s5s6;d3;s4s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:-1.1129,-1.3272,0;-.1733,-.9849,0;-1.2862,-2.3121,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;-.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;3.0505,.2127,0;2.7092,1.1527,0;3.3498,.8534,0;1.7693,.8113,0;2.1106,-.1286,0;
Duplicates	ChEBI178125_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178125_s0.sdf