CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184224 (98954)

Formula C₁₃H₂₄O

MW 196.33

InChIKey VMUNAKQXJLHODT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.2723

PSA 17.07

MR 64.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.33739

PM7_Total_Energy_ev -2216.58

PM7_Electronic_Energy_ev -13215.02667

PM7_Dipole_Debye 4.23113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 297.22

PM7_COSMO_Volue_cubic_ang 297.74

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.8241903199343725

OPENEYE_Name (~{E})-tridec-2-enal

SMILES C(=CCCCCCCCCCC)C=O

Canonical_SMILES CCCCCCCCCC/C=C/C=O

InChI 1/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3

InChI_3D 1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+

AuxInfo 1/0/N:4,6,8,10,12,13,11,9,7,5,2,1,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-.5,.866,0;4.5,-9.5263,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;

Duplicates ChEBI184224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.sdf

Formula	C₁₃H₂₄O
MW	196.33
InChIKey	VMUNAKQXJLHODT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.2723
PSA	17.07
MR	64.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.33739
PM7_Total_Energy_ev	-2216.58
PM7_Electronic_Energy_ev	-13215.02667
PM7_Dipole_Debye	4.23113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	297.22
PM7_COSMO_Volue_cubic_ang	297.74
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.8241903199343725
OPENEYE_Name	(~{E})-tridec-2-enal
SMILES	C(=CCCCCCCCCCC)C=O
Canonical_SMILES	CCCCCCCCCC/C=C/C=O
InChI	1/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3
InChI_3D	1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+
AuxInfo	1/0/N:4,6,8,10,12,13,11,9,7,5,2,1,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-.5,.866,0;4.5,-9.5263,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;
Duplicates	ChEBI184224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184224.sdf