CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195033 (108231)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey QZUOKPUQPUDFNS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.3252

PSA 46.17

MR 53.8377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.66427

PM7_Total_Energy_ev -2303.75043

PM7_Electronic_Energy_ev -13245.062

PM7_Dipole_Debye 1.46092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 228.53

PM7_COSMO_Volue_cubic_ang 248.84

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 2.370289826661164

OPENEYE_Name ~{N}-acetonyl-2-phenyl-acetamide

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

Canonical_SMILES O=C(Cc1ccccc1)NCC(=O)C

InChI 1/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,7,6,8,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8;s7;s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,4.0104,0;0,7.0104,0;0,3.0104,0;.866,5.5104,0;.866,4.5104,0;1.732,7.0104,0;-.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;.25,7.4434,0;-.25,6.5774,0;-.433,7.2604,0;.5,3.0104,0;-.5,3.0104,0;.366,5.5104,0;1.366,5.5104,0;1.299,4.2604,0;

Duplicates ChEBI195033

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	QZUOKPUQPUDFNS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.3252
PSA	46.17
MR	53.8377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.66427
PM7_Total_Energy_ev	-2303.75043
PM7_Electronic_Energy_ev	-13245.062
PM7_Dipole_Debye	1.46092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	228.53
PM7_COSMO_Volue_cubic_ang	248.84
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	2.370289826661164
OPENEYE_Name	~{N}-acetonyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NCC(=O)C
Canonical_SMILES	O=C(Cc1ccccc1)NCC(=O)C
InChI	1/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,7,6,8,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8;s7;s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;0,4.0104,0;0,7.0104,0;0,3.0104,0;.866,5.5104,0;.866,4.5104,0;1.732,7.0104,0;-.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;.25,7.4434,0;-.25,6.5774,0;-.433,7.2604,0;.5,3.0104,0;-.5,3.0104,0;.366,5.5104,0;1.366,5.5104,0;1.299,4.2604,0;
Duplicates	ChEBI195033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195033.sdf