CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177615 (93878)

Formula C₁₂H₁₄O

MW 174.24

InChIKey ULRYRAHIBWLZKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

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 3.21

logP 2.9249

PSA 17.07

MR 55.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.52077

PM7_Total_Energy_ev -1957.52488

PM7_Electronic_Energy_ev -11302.42751

PM7_Dipole_Debye 3.97333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 227.88

PM7_COSMO_Volue_cubic_ang 239.19

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.7009724394057857

OPENEYE_Name (~{Z})-4-methyl-2-phenyl-pent-2-enal

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

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

InChI 1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3

InChI_3D 1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13/E:(1,2)(4,5)(6,7)/rA:27nCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;;s7s10s11;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;/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;-2.2321,3.8764,0;-2.5981,2.5104,0;-1.7321,3.0104,0;1.7321,3.0104,0;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;.866,4.0104,0;-2.6651,3.6264,0;-1.799,4.1264,0;-2.4821,4.3094,0;-2.3481,2.0774,0;-2.8481,2.9434,0;-3.0311,2.2604,0;-1.4821,2.5774,0;

Duplicates ChEBI177615

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.sdf

Formula	C₁₂H₁₄O
MW	174.24
InChIKey	ULRYRAHIBWLZKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
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	3.21
logP	2.9249
PSA	17.07
MR	55.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.52077
PM7_Total_Energy_ev	-1957.52488
PM7_Electronic_Energy_ev	-11302.42751
PM7_Dipole_Debye	3.97333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	227.88
PM7_COSMO_Volue_cubic_ang	239.19
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.7009724394057857
OPENEYE_Name	(~{Z})-4-methyl-2-phenyl-pent-2-enal
SMILES	c1ccc(cc1)C(=CC(C)C)C=O
Canonical_SMILES	O=C/C(=CC(C)C)/c1ccccc1
InChI	1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChI_3D	1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13/E:(1,2)(4,5)(6,7)/rA:27nCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6w7s8;;;s7s10s11;d8;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;/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;-2.2321,3.8764,0;-2.5981,2.5104,0;-1.7321,3.0104,0;1.7321,3.0104,0;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;.866,4.0104,0;-2.6651,3.6264,0;-1.799,4.1264,0;-2.4821,4.3094,0;-2.3481,2.0774,0;-2.8481,2.9434,0;-3.0311,2.2604,0;-1.4821,2.5774,0;
Duplicates	ChEBI177615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177615.sdf