CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4737 (1913)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey QDHFDXDMKYJPSC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

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 1.73

logP 1.7561

PSA 29.1

MR 48.8307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.30036

PM7_Total_Energy_ev -1885.71189

PM7_Electronic_Energy_ev -10520.99811

PM7_Dipole_Debye 3.866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 208.38

PM7_COSMO_Volue_cubic_ang 220.06

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.622

PM7_Global_Hardness_ev 4.811

PM7_Global_Softness_ev 0.20785699438786115

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.20275

PM7_Electrophilicity_ev 2.4426422781126584

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

SMILES c1ccc(cc1)CC(=O)NCC

Canonical_SMILES CCNC(=O)Cc1ccccc1

InChI 1/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25nCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,4.5104,0;.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;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-.866,5.0104,0;

Duplicates ChEBI4737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	QDHFDXDMKYJPSC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
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	1.73
logP	1.7561
PSA	29.1
MR	48.8307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.30036
PM7_Total_Energy_ev	-1885.71189
PM7_Electronic_Energy_ev	-10520.99811
PM7_Dipole_Debye	3.866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	208.38
PM7_COSMO_Volue_cubic_ang	220.06
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.622
PM7_Global_Hardness_ev	4.811
PM7_Global_Softness_ev	0.20785699438786115
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.20275
PM7_Electrophilicity_ev	2.4426422781126584
OPENEYE_Name	~{N}-ethyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NCC
Canonical_SMILES	CCNC(=O)Cc1ccccc1
InChI	1/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,10,1,2,3,4,5,9,6,7,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25nCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s7s10;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,4.5104,0;.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;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-.866,5.0104,0;
Duplicates	ChEBI4737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4737.sdf