CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189377_s0_p0 (103617)

Formula C₁₂H₁₇NO

MW 191.27

InChIKey IBZRXTVDTGVBIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

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 2.43

logP 2.4849

PSA 29.1

MR 58.9842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.53827

PM7_Total_Energy_ev -2184.8782

PM7_Electronic_Energy_ev -13643.64577

PM7_Dipole_Debye 5.37986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 242.71

PM7_COSMO_Volue_cubic_ang 259.88

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.5315762790697676

OPENEYE_Name (2~{S})-1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one

SMILES c1cc(c(cc1C(=O)C(C)NC)C)C

Canonical_SMILES CN[C@H](C(=O)c1ccc(c(c1)C)C)C

InChI 1/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3

InChI_3D 1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/t10-/m0/s1

AuxInfo 1/0/N:8,9,10,11,2,1,3,5,6,12,4,7,13,14/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;s7s10;s11s12;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.7313,-1.0052,0;.8631,-2.5025,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;1.1125,-2.9359,0;.4298,-2.7519,0;.6138,-2.0691,0;1.2313,-1.003,0;2.1625,-2.2544,0;

Duplicates ChEBI189377_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.sdf

Formula	C₁₂H₁₇NO
MW	191.27
InChIKey	IBZRXTVDTGVBIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
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	2.43
logP	2.4849
PSA	29.1
MR	58.9842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.53827
PM7_Total_Energy_ev	-2184.8782
PM7_Electronic_Energy_ev	-13643.64577
PM7_Dipole_Debye	5.37986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	242.71
PM7_COSMO_Volue_cubic_ang	259.88
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.5315762790697676
OPENEYE_Name	(2~{S})-1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one
SMILES	c1cc(c(cc1C(=O)C(C)NC)C)C
Canonical_SMILES	CN[C@H](C(=O)c1ccc(c(c1)C)C)C
InChI	1/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3
InChI_3D	1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3/t10-/m0/s1
AuxInfo	1/0/N:8,9,10,11,2,1,3,5,6,12,4,7,13,14/rA:31cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;s7s10;s11s12;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;2.7313,-1.0052,0;.8631,-2.5025,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;1.1125,-2.9359,0;.4298,-2.7519,0;.6138,-2.0691,0;1.2313,-1.003,0;2.1625,-2.2544,0;
Duplicates	ChEBI189377_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189377_s0_p0.sdf