CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183759_s0_p0 (98542)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey CWNKMHIETKEBCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.4285

PSA 29.1

MR 68.2802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.40148

PM7_Total_Energy_ev -2484.46349

PM7_Electronic_Energy_ev -16970.07064

PM7_Dipole_Debye 4.29489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 280.68

PM7_COSMO_Volue_cubic_ang 303.49

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.6400018674136323

OPENEYE_Name (2~{S})-2-(ethylamino)-1-phenyl-hexan-1-one

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

Canonical_SMILES CCCC[C@@H](C(=O)c1ccccc1)NCC

InChI 1/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3

InChI_3D 1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:8,9,10,13,11,1,2,3,4,5,12,6,14,7,15,16/E:(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s10;s11;s9;s7s12;s13s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;1.134,7.7245,0;-3.366,3.3944,0;.634,6.8585,0;.134,5.9925,0;-.366,5.1264,0;-2.366,3.3944,0;-.866,4.2604,0;-1.366,3.3944,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,7.9745,0;1.567,7.4745,0;1.384,8.1575,0;-3.366,2.8944,0;-3.366,3.8944,0;-3.866,3.3944,0;1.067,6.6085,0;.201,7.1085,0;.567,5.7425,0;-.299,6.2425,0;.067,4.8764,0;-.799,5.3764,0;-2.366,3.8944,0;-2.366,2.8944,0;-1.299,4.5104,0;-1.116,2.9614,0;

Duplicates ChEBI183759_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	CWNKMHIETKEBCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.4285
PSA	29.1
MR	68.2802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.40148
PM7_Total_Energy_ev	-2484.46349
PM7_Electronic_Energy_ev	-16970.07064
PM7_Dipole_Debye	4.29489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	280.68
PM7_COSMO_Volue_cubic_ang	303.49
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.6400018674136323
OPENEYE_Name	(2~{S})-2-(ethylamino)-1-phenyl-hexan-1-one
SMILES	c1ccc(cc1)C(=O)C(CCCC)NCC
Canonical_SMILES	CCCC[C@@H](C(=O)c1ccccc1)NCC
InChI	1/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3
InChI_3D	1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:8,9,10,13,11,1,2,3,4,5,12,6,14,7,15,16/E:(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s10;s11;s9;s7s12;s13s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;1.134,7.7245,0;-3.366,3.3944,0;.634,6.8585,0;.134,5.9925,0;-.366,5.1264,0;-2.366,3.3944,0;-.866,4.2604,0;-1.366,3.3944,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.701,7.9745,0;1.567,7.4745,0;1.384,8.1575,0;-3.366,2.8944,0;-3.366,3.8944,0;-3.866,3.3944,0;1.067,6.6085,0;.201,7.1085,0;.567,5.7425,0;-.299,6.2425,0;.067,4.8764,0;-.799,5.3764,0;-2.366,3.8944,0;-2.366,2.8944,0;-1.299,4.5104,0;-1.116,2.9614,0;
Duplicates	ChEBI183759_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p0.sdf