CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192575_p7 (106133)

Formula C₁₁H₁₄NO

MW 176.24

InChIKey HUTKDPINCSJXAA-UMFGQUPONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 0.5275

PSA 21.51

MR 54.7372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.21669

PM7_Total_Energy_ev -2013.66927

PM7_Electronic_Energy_ev -11440.33078

PM7_Dipole_Debye 13.80219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.615

PM7_LUMO_Energy_ev -4.948

PM7_COSMO_Area_square_ang 230.84

PM7_COSMO_Volue_cubic_ang 236.17

PM7_Electron_Affinity_ev 4.948

PM7_Ionization_Energy_ev 12.615

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -8.7815

PM7_Electronigativity_ev 8.7815

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 10.058007336637537

OPENEYE_Name dimethyl-[(~{E})-3-oxo-3-phenyl-prop-1-enyl]ammonium

SMILES c1ccc(cc1)C(=O)C=C[NH+](C)C

Canonical_SMILES O=C(c1ccccc1)/C=C/[NH+](C)C

InChI 1/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1/fC11H14NO/h12H/q+1

InChI_3D 1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1/b9-8+

AuxInfo 1/1/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;;s8s10s11;d9;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;-.866,4.5104,0;0,3.0104,0;-2.2321,4.1444,0;-1.2321,5.8764,0;-1.7321,5.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-1.799,3.8944,0;-2.6651,4.3944,0;-2.4821,3.7114,0;-1.6651,6.1264,0;-.799,5.6264,0;-.9821,6.3094,0;-2.1651,5.2604,0;

Duplicates ChEBI192575_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.sdf

Formula	C₁₁H₁₄NO
MW	176.24
InChIKey	HUTKDPINCSJXAA-UMFGQUPONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	0.5275
PSA	21.51
MR	54.7372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.21669
PM7_Total_Energy_ev	-2013.66927
PM7_Electronic_Energy_ev	-11440.33078
PM7_Dipole_Debye	13.80219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.615
PM7_LUMO_Energy_ev	-4.948
PM7_COSMO_Area_square_ang	230.84
PM7_COSMO_Volue_cubic_ang	236.17
PM7_Electron_Affinity_ev	4.948
PM7_Ionization_Energy_ev	12.615
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-8.7815
PM7_Electronigativity_ev	8.7815
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	10.058007336637537
OPENEYE_Name	dimethyl-[(~{E})-3-oxo-3-phenyl-prop-1-enyl]ammonium
SMILES	c1ccc(cc1)C(=O)C=C[NH+](C)C
Canonical_SMILES	O=C(c1ccccc1)/C=C/[NH+](C)C
InChI	1/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1/fC11H14NO/h12H/q+1
InChI_3D	1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/p+1/b9-8+
AuxInfo	1/1/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:27nCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;;s8s10s11;d9;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;-.866,4.5104,0;0,3.0104,0;-2.2321,4.1444,0;-1.2321,5.8764,0;-1.7321,5.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-.433,4.7604,0;-1.799,3.8944,0;-2.6651,4.3944,0;-2.4821,3.7114,0;-1.6651,6.1264,0;-.799,5.6264,0;-.9821,6.3094,0;-2.1651,5.2604,0;
Duplicates	ChEBI192575_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p7.sdf