CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195043 (108239)

Formula C₁₃H₁₉NO

MW 205.3

InChIKey CBIBDXNRXPFAAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

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 3.03

logP 2.6859

PSA 20.31

MR 63.6095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.76908

PM7_Total_Energy_ev -2335.18623

PM7_Electronic_Energy_ev -15297.87347

PM7_Dipole_Debye 4.53311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 256.41

PM7_COSMO_Volue_cubic_ang 282.64

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.3090613155269866

OPENEYE_Name 4-~{tert}-butyl-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(ccc1C(=O)N(C)C)C(C)(C)C

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

InChI 1/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3

InChI_3D 1S/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s6s8s9s10;s7s11s12;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;

Duplicates ChEBI195043

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.sdf

Formula	C₁₃H₁₉NO
MW	205.3
InChIKey	CBIBDXNRXPFAAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
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	3.03
logP	2.6859
PSA	20.31
MR	63.6095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.76908
PM7_Total_Energy_ev	-2335.18623
PM7_Electronic_Energy_ev	-15297.87347
PM7_Dipole_Debye	4.53311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	256.41
PM7_COSMO_Volue_cubic_ang	282.64
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.3090613155269866
OPENEYE_Name	4-~{tert}-butyl-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(ccc1C(=O)N(C)C)C(C)(C)C
Canonical_SMILES	CN(C(=O)c1ccc(cc1)C(C)(C)C)C
InChI	1/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3
InChI_3D	1S/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s6s8s9s10;s7s11s12;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;
Duplicates	ChEBI195043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195043.sdf