CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08653_p0 (8275)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey APJYDQYYACXCRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.3694

PSA 41.81

MR 50.7791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.32524

PM7_Total_Energy_ev -1762.13152

PM7_Electronic_Energy_ev -10002.03964

PM7_Dipole_Debye 3.76474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 202.66

PM7_COSMO_Volue_cubic_ang 205.76

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.174705690860863

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethanamine

SMILES c1ccc2c(c1)c(c[nH]2)CCN

Canonical_SMILES NCCc1c[nH]c2c1cccc2

InChI 1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

InChI_3D 1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

AuxInfo 1/0/N:1,2,3,4,9,10,5,7,6,8,12,11/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates DB08653_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	APJYDQYYACXCRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.3694
PSA	41.81
MR	50.7791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.32524
PM7_Total_Energy_ev	-1762.13152
PM7_Electronic_Energy_ev	-10002.03964
PM7_Dipole_Debye	3.76474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	202.66
PM7_COSMO_Volue_cubic_ang	205.76
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.174705690860863
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCN
Canonical_SMILES	NCCc1c[nH]c2c1cccc2
InChI	1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
InChI_3D	1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
AuxInfo	1/0/N:1,2,3,4,9,10,5,7,6,8,12,11/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	DB08653_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08653_p0.sdf