CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25038_s0 (7480)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey YPZQHCLBLRWNMJ-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 3

Unbranched_Chain 2

Chiral_Centers 3

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 1.99

logP 1.9451

PSA 26.3

MR 48.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.5046

PM7_Total_Energy_ev -2034.49303

PM7_Electronic_Energy_ev -12017.62557

PM7_Dipole_Debye 4.06463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 211.93

PM7_COSMO_Volue_cubic_ang 232

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 10.665

PM7_Global_Hardness_ev 5.3325

PM7_Global_Softness_ev 0.1875293014533521

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.333125

PM7_Electrophilicity_ev 1.956123417721519

OPENEYE_Name (2~{S})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propanal

SMILES C=CC1(CCC(O1)C(C=O)C)C

Canonical_SMILES O=C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C

InChI 1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3

InChI_3D 1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9+,10+/m1/s1

AuxInfo 1/0/N:1,9,8,2,4,5,3,10,6,7,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s2s5;s7;;s3s6s9;d3;s6s7;s1;s1;s2;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:1.6908,3.333,0;2.1899,2.4664,0;-2.3118,1.1548,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-2.8194,-.1652,0;-1.9056,.241,0;-1.7235,1.9634,0;.5008,1.5426,0;1.9413,3.7657,0;1.1908,3.3335,0;2.6899,2.4659,0;-2.809,1.2073,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-1.7025,-.2159,0;

Duplicates ChEBI25038_s0;ChEBI27733

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	YPZQHCLBLRWNMJ-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	3
Unbranched_Chain	2
Chiral_Centers	3
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	1.99
logP	1.9451
PSA	26.3
MR	48.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.5046
PM7_Total_Energy_ev	-2034.49303
PM7_Electronic_Energy_ev	-12017.62557
PM7_Dipole_Debye	4.06463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	211.93
PM7_COSMO_Volue_cubic_ang	232
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	10.665
PM7_Global_Hardness_ev	5.3325
PM7_Global_Softness_ev	0.1875293014533521
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.333125
PM7_Electrophilicity_ev	1.956123417721519
OPENEYE_Name	(2~{S})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propanal
SMILES	C=CC1(CCC(O1)C(C=O)C)C
Canonical_SMILES	O=C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C
InChI	1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3
InChI_3D	1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9+,10+/m1/s1
AuxInfo	1/0/N:1,9,8,2,4,5,3,10,6,7,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s2s5;s7;;s3s6s9;d3;s6s7;s1;s1;s2;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:1.6908,3.333,0;2.1899,2.4664,0;-2.3118,1.1548,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-2.8194,-.1652,0;-1.9056,.241,0;-1.7235,1.9634,0;.5008,1.5426,0;1.9413,3.7657,0;1.1908,3.3335,0;2.6899,2.4659,0;-2.809,1.2073,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-1.7025,-.2159,0;
Duplicates	ChEBI25038_s0;ChEBI27733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25038_s0.sdf