CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192575_p0 (106132)

Formula C₁₁H₁₃NO

MW 175.23

InChIKey HUTKDPINCSJXAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.9446

PSA 20.31

MR 53.4795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.99499

PM7_Total_Energy_ev -2007.25018

PM7_Electronic_Energy_ev -11139.18588

PM7_Dipole_Debye 5.00849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 228.09

PM7_COSMO_Volue_cubic_ang 229.65

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.2530170796247293

OPENEYE_Name (~{E})-3-(dimethylamino)-1-phenyl-prop-2-en-1-one

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

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

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

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

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;;s8s10s11;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/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;2.5981,4.5104,0;1.7321,6.0104,0;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;2.3481,4.0774,0;2.8481,4.9434,0;3.0311,4.2604,0;1.2321,6.0104,0;2.2321,6.0104,0;1.7321,6.5104,0;

Duplicates ChEBI192575_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.sdf

Formula	C₁₁H₁₃NO
MW	175.23
InChIKey	HUTKDPINCSJXAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.9446
PSA	20.31
MR	53.4795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.99499
PM7_Total_Energy_ev	-2007.25018
PM7_Electronic_Energy_ev	-11139.18588
PM7_Dipole_Debye	5.00849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	228.09
PM7_COSMO_Volue_cubic_ang	229.65
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.2530170796247293
OPENEYE_Name	(~{E})-3-(dimethylamino)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=CN(C)C
Canonical_SMILES	CN(/C=C/C(=O)c1ccccc1)C
InChI	1/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3
InChI_3D	1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,6,9,12,13/E:(1,2)(4,5)(6,7)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6s7;;;s8s10s11;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/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;2.5981,4.5104,0;1.7321,6.0104,0;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;2.3481,4.0774,0;2.8481,4.9434,0;3.0311,4.2604,0;1.2321,6.0104,0;2.2321,6.0104,0;1.7321,6.5104,0;
Duplicates	ChEBI192575_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192575_p0.sdf