CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4110_p0 (1655)

Formula C₉H₁₁NO

MW 149.19

InChIKey PUAQLLVFLMYYJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.9168

PSA 43.09

MR 44.1509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.11006

PM7_Total_Energy_ev -1735.11042

PM7_Electronic_Energy_ev -9117.06553

PM7_Dipole_Debye 3.37767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 189.23

PM7_COSMO_Volue_cubic_ang 193.44

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 3.103080771800869

OPENEYE_Name (2~{S})-2-amino-1-phenyl-propan-1-one

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

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)N

InChI 1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3

InChI_3D 1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)/rA:22cCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-1.116,3.0774,0;-1.7321,4.5104,0;-2.1651,3.7604,0;

Duplicates ChEBI4110_p0;ChEBI59332_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.sdf

Formula	C₉H₁₁NO
MW	149.19
InChIKey	PUAQLLVFLMYYJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.9168
PSA	43.09
MR	44.1509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.11006
PM7_Total_Energy_ev	-1735.11042
PM7_Electronic_Energy_ev	-9117.06553
PM7_Dipole_Debye	3.37767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	189.23
PM7_COSMO_Volue_cubic_ang	193.44
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	3.103080771800869
OPENEYE_Name	(2~{S})-2-amino-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)N
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)N
InChI	1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3
InChI_3D	1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)/rA:22cCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.067,4.1264,0;-.799,4.6264,0;-.116,4.8094,0;-1.116,3.0774,0;-1.7321,4.5104,0;-2.1651,3.7604,0;
Duplicates	ChEBI4110_p0;ChEBI59332_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4110_p0.sdf