CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190935_s0_p0 (104804)

Formula C₁₂H₁₉N

MW 177.29

InChIKey KHWYSUBVXWWBRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.0081

PSA 12.03

MR 58.2447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.81995

PM7_Total_Energy_ev -1916.80031

PM7_Electronic_Energy_ev -12262.78424

PM7_Dipole_Debye 1.38982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 242.29

PM7_COSMO_Volue_cubic_ang 260.43

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.022766116611661

OPENEYE_Name (2~{R})-~{N}-ethyl-1-phenyl-butan-2-amine

SMILES c1ccc(cc1)CC(CC)NCC

Canonical_SMILES CC[C@H](Cc1ccccc1)NCC

InChI 1/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3

InChI_3D 1S/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:7,8,10,11,1,2,3,4,5,9,6,12,13/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s9s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;2,5.7425,0;0,3.0104,0;-1,4.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;1.25,3.5774,0;

Duplicates ChEBI190935_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.sdf

Formula	C₁₂H₁₉N
MW	177.29
InChIKey	KHWYSUBVXWWBRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.0081
PSA	12.03
MR	58.2447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.81995
PM7_Total_Energy_ev	-1916.80031
PM7_Electronic_Energy_ev	-12262.78424
PM7_Dipole_Debye	1.38982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	242.29
PM7_COSMO_Volue_cubic_ang	260.43
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.022766116611661
OPENEYE_Name	(2~{R})-~{N}-ethyl-1-phenyl-butan-2-amine
SMILES	c1ccc(cc1)CC(CC)NCC
Canonical_SMILES	CC[C@H](Cc1ccccc1)NCC
InChI	1/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3
InChI_3D	1S/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:7,8,10,11,1,2,3,4,5,9,6,12,13/E:(6,7)(8,9)/rA:32cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s9s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;2,5.7425,0;0,3.0104,0;-1,4.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;2.433,5.4925,0;1.567,5.9925,0;2.25,6.1755,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;1.25,3.5774,0;
Duplicates	ChEBI190935_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p0.sdf