CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04410_p0 (4722)

Formula C₉H₁₃N

MW 135.21

InChIKey LYUQWQRTDLVQGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

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 1.83

logP 2.2782

PSA 26.02

MR 43.7294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.29648

PM7_Total_Energy_ev -1467.04211

PM7_Electronic_Energy_ev -7754.12104

PM7_Dipole_Debye 2.12708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 192.17

PM7_COSMO_Volue_cubic_ang 190.98

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 2.188177534750613

OPENEYE_Name 3-phenylpropan-1-amine

SMILES c1ccc(cc1)CCCN

Canonical_SMILES NCCCc1ccccc1

InChI 1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

InChI_3D 1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

AuxInfo 1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;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;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,6.2604,0;.433,6.2604,0;

Duplicates DB04410_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	LYUQWQRTDLVQGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
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	1.83
logP	2.2782
PSA	26.02
MR	43.7294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.29648
PM7_Total_Energy_ev	-1467.04211
PM7_Electronic_Energy_ev	-7754.12104
PM7_Dipole_Debye	2.12708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	192.17
PM7_COSMO_Volue_cubic_ang	190.98
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	2.188177534750613
OPENEYE_Name	3-phenylpropan-1-amine
SMILES	c1ccc(cc1)CCCN
Canonical_SMILES	NCCCc1ccccc1
InChI	1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChI_3D	1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
AuxInfo	1/0/N:1,2,3,8,4,5,7,9,6,10/E:(2,3)(5,6)/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;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;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,6.2604,0;.433,6.2604,0;
Duplicates	DB04410_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04410_p0.sdf