CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107511_p0 (8023)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey HNICQKBUQQHUMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

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 2.05

logP 2.9318

PSA 41.81

MR 60.5521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.82839

PM7_Total_Energy_ev -2062.17811

PM7_Electronic_Energy_ev -12982.03096

PM7_Dipole_Debye 3.42488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 239.6

PM7_COSMO_Volue_cubic_ang 250.67

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.16

PM7_Electronigativity_ev 4.16

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.099684542586751

OPENEYE_Name 2-(5-ethyl-1~{H}-indol-3-yl)ethanamine

SMILES c1cc2c(cc1CC)c(c[nH]2)CCN

Canonical_SMILES NCCc1c[nH]c2c1cc(CC)cc2

InChI 1/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3

InChI_3D 1S/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3

AuxInfo 1/0/N:9,10,1,2,11,12,3,4,6,7,5,8,14,13/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s6s9;s7;s11;s4s8;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;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 CHEMBL107511_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	HNICQKBUQQHUMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
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	2.05
logP	2.9318
PSA	41.81
MR	60.5521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.82839
PM7_Total_Energy_ev	-2062.17811
PM7_Electronic_Energy_ev	-12982.03096
PM7_Dipole_Debye	3.42488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	239.6
PM7_COSMO_Volue_cubic_ang	250.67
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.16
PM7_Electronigativity_ev	4.16
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.099684542586751
OPENEYE_Name	2-(5-ethyl-1~{H}-indol-3-yl)ethanamine
SMILES	c1cc2c(cc1CC)c(c[nH]2)CCN
Canonical_SMILES	NCCc1c[nH]c2c1cc(CC)cc2
InChI	1/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3
InChI_3D	1S/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3
AuxInfo	1/0/N:9,10,1,2,11,12,3,4,6,7,5,8,14,13/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s6s9;s7;s11;s4s8;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;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	CHEMBL107511_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p0.sdf