CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8097 (3632)

Formula C₁₁H₁₄N₂O₂

MW 206.24

InChIKey JFZHPFOXAAIUMB-KGJHZMDYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.7056

PSA 86.18

MR 56.3338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.37327

PM7_Total_Energy_ev -2503.60494

PM7_Electronic_Energy_ev -15753.45749

PM7_Dipole_Debye 6.90087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 226.02

PM7_COSMO_Volue_cubic_ang 254.84

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.458

PM7_Global_Hardness_ev 4.729

PM7_Global_Softness_ev 0.2114611968703743

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.18225

PM7_Electrophilicity_ev 2.740355360541341

OPENEYE_Name 2-ethyl-2-phenyl-propanediamide

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

Canonical_SMILES CCC(c1ccccc1)(C(=O)N)C(=O)N

InChI 1/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)/f/h12-13H2

InChI_3D 1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14,15/E:(4,5)(6,7)(9,10)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s8s10;s7;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1,3.7604,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;1.5,4.6264,0;-1.5,4.6264,0;1.5,2.8944,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.7604,0;-.5,5.7604,0;0,6.2604,0;-.5,4.7604,0;.5,4.7604,0;1.25,5.0594,0;2,4.6264,0;-1.25,5.0594,0;-2,4.6264,0;

Duplicates ChEBI8097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.sdf

Formula	C₁₁H₁₄N₂O₂
MW	206.24
InChIKey	JFZHPFOXAAIUMB-KGJHZMDYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.7056
PSA	86.18
MR	56.3338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.37327
PM7_Total_Energy_ev	-2503.60494
PM7_Electronic_Energy_ev	-15753.45749
PM7_Dipole_Debye	6.90087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	226.02
PM7_COSMO_Volue_cubic_ang	254.84
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.458
PM7_Global_Hardness_ev	4.729
PM7_Global_Softness_ev	0.2114611968703743
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.18225
PM7_Electrophilicity_ev	2.740355360541341
OPENEYE_Name	2-ethyl-2-phenyl-propanediamide
SMILES	c1ccc(cc1)C(C(=O)N)(C(=O)N)CC
Canonical_SMILES	CCC(c1ccccc1)(C(=O)N)C(=O)N
InChI	1/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)/f/h12-13H2
InChI_3D	1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,11,12,13,14,15/E:(4,5)(6,7)(9,10)(12,13)(14,15)/gE:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s8s10;s7;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1,3.7604,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;1.5,4.6264,0;-1.5,4.6264,0;1.5,2.8944,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.7604,0;-.5,5.7604,0;0,6.2604,0;-.5,4.7604,0;.5,4.7604,0;1.25,5.0594,0;2,4.6264,0;-1.25,5.0594,0;-2,4.6264,0;
Duplicates	ChEBI8097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8097.sdf