CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188982_p0 (103258)

Formula C₉H₁₃N

MW 135.21

InChIKey AXORVIZLPOGIRG-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 2

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 1.76

logP 2.4491

PSA 26.02

MR 43.7294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.41828

PM7_Total_Energy_ev -1466.97612

PM7_Electronic_Energy_ev -7969.11433

PM7_Dipole_Debye 1.76512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 185.59

PM7_COSMO_Volue_cubic_ang 189.46

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 2.1999631416837784

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

SMILES c1ccc(cc1)C(C)CN

Canonical_SMILES NC[C@@H](c1ccccc1)C

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

InChI_3D 1S/C9H13N/c1-8(7-10)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;;;s6s7s8;s8;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;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;2.25,3.3274,0;

Duplicates ChEBI188982_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	AXORVIZLPOGIRG-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	2
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	1.76
logP	2.4491
PSA	26.02
MR	43.7294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.41828
PM7_Total_Energy_ev	-1466.97612
PM7_Electronic_Energy_ev	-7969.11433
PM7_Dipole_Debye	1.76512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	185.59
PM7_COSMO_Volue_cubic_ang	189.46
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	2.1999631416837784
OPENEYE_Name	(2~{R})-2-phenylpropan-1-amine
SMILES	c1ccc(cc1)C(C)CN
Canonical_SMILES	NC[C@@H](c1ccccc1)C
InChI	1/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
InChI_3D	1S/C9H13N/c1-8(7-10)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;;;s6s7s8;s8;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;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;2.25,4.1934,0;2.25,3.3274,0;
Duplicates	ChEBI188982_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p0.sdf