CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4469_p0 (1769)

Formula C₉H₁₃N

MW 135.21

InChIKey KWTSXDURSIMDCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.2766

PSA 26.02

MR 43.7294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.87022

PM7_Total_Energy_ev -1467.17475

PM7_Electronic_Energy_ev -7964.3803

PM7_Dipole_Debye 1.81974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 186.19

PM7_COSMO_Volue_cubic_ang 193.05

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 2.1948449571935686

OPENEYE_Name (2~{S})-1-phenylpropan-2-amine

SMILES c1ccc(cc1)CC(C)N

Canonical_SMILES C[C@@H](Cc1ccccc1)N

InChI 1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

InChI_3D 1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/rA:23cCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;-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;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1.433,4.2604,0;-.567,4.2604,0;

Duplicates ChEBI4469_p0;ChEBI42724_p0;ChEBI51063_m1_s0_p0;ChEBI51063_m2_s0_p0;ChEBI51064_m1_p0;ChEBI51064_m2_p0;ChEBI132233_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	KWTSXDURSIMDCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.2766
PSA	26.02
MR	43.7294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.87022
PM7_Total_Energy_ev	-1467.17475
PM7_Electronic_Energy_ev	-7964.3803
PM7_Dipole_Debye	1.81974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	186.19
PM7_COSMO_Volue_cubic_ang	193.05
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	2.1948449571935686
OPENEYE_Name	(2~{S})-1-phenylpropan-2-amine
SMILES	c1ccc(cc1)CC(C)N
Canonical_SMILES	C[C@@H](Cc1ccccc1)N
InChI	1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
InChI_3D	1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/rA:23cCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;-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;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1.433,4.2604,0;-.567,4.2604,0;
Duplicates	ChEBI4469_p0;ChEBI42724_p0;ChEBI51063_m1_s0_p0;ChEBI51063_m2_s0_p0;ChEBI51064_m1_p0;ChEBI51064_m2_p0;ChEBI132233_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p0.sdf