CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177629 (93894)

Formula C₁₃H₁₆O

MW 188.27

InChIKey YURDCJXYOLERLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.53

logP 3.315

PSA 17.07

MR 60.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.28388

PM7_Total_Energy_ev -2107.52482

PM7_Electronic_Energy_ev -13030.89915

PM7_Dipole_Debye 4.03018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 239.21

PM7_COSMO_Volue_cubic_ang 263.5

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 2.636975438596491

OPENEYE_Name (~{E})-5-methyl-2-phenyl-hex-2-enal

SMILES c1ccc(cc1)C(=CCC(C)C)C=O

Canonical_SMILES O=C/C(=C/CC(C)C)/c1ccccc1

InChI 1/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3

InChI_3D 1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-

AuxInfo 1/0/N:10,11,1,2,3,4,5,12,7,8,13,6,9,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;;s7;s10s11s12;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;0,3.0104,0;3.0981,3.3764,0;3.4641,2.0104,0;1.7321,3.0104,0;2.5981,2.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;-1.299,3.2604,0;2.6651,3.6264,0;3.5311,3.1264,0;3.3481,3.8094,0;3.7141,2.4434,0;3.2141,1.5774,0;3.8971,1.7604,0;1.9821,3.4434,0;1.4821,2.5774,0;2.3481,2.0774,0;

Duplicates ChEBI177629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.sdf

Formula	C₁₃H₁₆O
MW	188.27
InChIKey	YURDCJXYOLERLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.53
logP	3.315
PSA	17.07
MR	60.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.28388
PM7_Total_Energy_ev	-2107.52482
PM7_Electronic_Energy_ev	-13030.89915
PM7_Dipole_Debye	4.03018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	239.21
PM7_COSMO_Volue_cubic_ang	263.5
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	2.636975438596491
OPENEYE_Name	(~{E})-5-methyl-2-phenyl-hex-2-enal
SMILES	c1ccc(cc1)C(=CCC(C)C)C=O
Canonical_SMILES	O=C/C(=C/CC(C)C)/c1ccccc1
InChI	1/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChI_3D	1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-
AuxInfo	1/0/N:10,11,1,2,3,4,5,12,7,8,13,6,9,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;;s7;s10s11s12;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-.866,3.5104,0;0,3.0104,0;3.0981,3.3764,0;3.4641,2.0104,0;1.7321,3.0104,0;2.5981,2.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;-1.299,3.2604,0;2.6651,3.6264,0;3.5311,3.1264,0;3.3481,3.8094,0;3.7141,2.4434,0;3.2141,1.5774,0;3.8971,1.7604,0;1.9821,3.4434,0;1.4821,2.5774,0;2.3481,2.0774,0;
Duplicates	ChEBI177629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177629.sdf