CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08839_p0 (8473)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey QZAYGJVTTNCVMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.075

PSA 62.04

MR 52.8021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.9695

PM7_Total_Energy_ev -2057.50486

PM7_Electronic_Energy_ev -11641.74141

PM7_Dipole_Debye 4.18135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 212.08

PM7_COSMO_Volue_cubic_ang 216.38

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.343301999504767

OPENEYE_Name 3-(2-aminoethyl)-1~{H}-indol-5-ol

SMILES c1cc(cc2c1[nH]cc2CCN)O

Canonical_SMILES NCCc1c[nH]c2c1cc(O)cc2

InChI 1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

InChI_3D 1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

AuxInfo 1/0/N:2,1,9,10,3,4,6,8,5,7,12,11,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s4s7;s10;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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;-.8646,-1.0013,0;

Duplicates DB08839_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	QZAYGJVTTNCVMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.075
PSA	62.04
MR	52.8021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.9695
PM7_Total_Energy_ev	-2057.50486
PM7_Electronic_Energy_ev	-11641.74141
PM7_Dipole_Debye	4.18135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	212.08
PM7_COSMO_Volue_cubic_ang	216.38
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.343301999504767
OPENEYE_Name	3-(2-aminoethyl)-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]cc2CCN)O
Canonical_SMILES	NCCc1c[nH]c2c1cc(O)cc2
InChI	1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
InChI_3D	1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
AuxInfo	1/0/N:2,1,9,10,3,4,6,8,5,7,12,11,13/rA:25nCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s6;s9;s4s7;s10;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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;-.8646,-1.0013,0;
Duplicates	DB08839_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08839_p0.sdf