CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08649_p0 (8271)

Formula C₁₀H₁₂N₂O

MW 176.22

InChIKey WNWJSYYPDDQIQV-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 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.6878

PSA 62.04

MR 51.9409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.20773

PM7_Total_Energy_ev -2057.51571

PM7_Electronic_Energy_ev -11743.56727

PM7_Dipole_Debye 1.11392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 210.6

PM7_COSMO_Volue_cubic_ang 218.63

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.197667622901317

OPENEYE_Name (1~{S})-1-amino-2-(1~{H}-indol-3-yl)ethanol

SMILES c1ccc2c(c1)c(c[nH]2)CC(N)O

Canonical_SMILES N[C@H](Cc1c[nH]c2c1cccc2)O

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

InChI_3D 1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,5,7,6,8,10,12,11,13/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s10;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;/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;4.2628,-1.9057,0;-.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;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;4.6344,-2.2403,0;

Duplicates DB08649_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.sdf

Formula	C₁₀H₁₂N₂O
MW	176.22
InChIKey	WNWJSYYPDDQIQV-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	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.6878
PSA	62.04
MR	51.9409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.20773
PM7_Total_Energy_ev	-2057.51571
PM7_Electronic_Energy_ev	-11743.56727
PM7_Dipole_Debye	1.11392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	210.6
PM7_COSMO_Volue_cubic_ang	218.63
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.197667622901317
OPENEYE_Name	(1~{S})-1-amino-2-(1~{H}-indol-3-yl)ethanol
SMILES	c1ccc2c(c1)c(c[nH]2)CC(N)O
Canonical_SMILES	N[C@H](Cc1c[nH]c2c1cccc2)O
InChI	1/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2
InChI_3D	1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,5,7,6,8,10,12,11,13/rA:25cCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s10;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s12;s13;/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;4.2628,-1.9057,0;-.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;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;4.6344,-2.2403,0;
Duplicates	DB08649_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08649_p0.sdf