CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07524 (6983)

Formula C₁₃H₁₁N₃

MW 209.25

InChIKey CQFGXDQUQWRXLE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.3795

PSA 40.71

MR 65.6374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.24407

PM7_Total_Energy_ev -2302.54625

PM7_Electronic_Energy_ev -14201.94748

PM7_Dipole_Debye 1.56201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.776

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 239.65

PM7_COSMO_Volue_cubic_ang 247.77

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 7.776

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 2.3775627327907296

OPENEYE_Name ~{N}-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-amine

SMILES c1ccc(cc1)Nc2c[nH]c3c2cccn3

Canonical_SMILES c1ccc(cc1)Nc1c[nH]c2c1cccn2

InChI 1/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)/f/h15H

InChI_3D 1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,11,10,12,13,14,15,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10;d10;d8s13;s9s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;/rC:5.9475,1.8878,0;5.6412,.9359,0;5.2805,2.633,0;;.868,.5079,0;4.6579,.7269,0;4.2973,2.424,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0028,1.262,0;6.4366,1.9918,0;5.9763,.5648,0;5.4357,3.1083,0;-.4337,.2487,0;.868,1.0079,0;4.5048,.2509,0;3.9638,2.7966,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates DB07524

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.sdf

Formula	C₁₃H₁₁N₃
MW	209.25
InChIKey	CQFGXDQUQWRXLE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.3795
PSA	40.71
MR	65.6374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.24407
PM7_Total_Energy_ev	-2302.54625
PM7_Electronic_Energy_ev	-14201.94748
PM7_Dipole_Debye	1.56201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.776
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	239.65
PM7_COSMO_Volue_cubic_ang	247.77
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	7.776
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	2.3775627327907296
OPENEYE_Name	~{N}-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-3-amine
SMILES	c1ccc(cc1)Nc2c[nH]c3c2cccn3
Canonical_SMILES	c1ccc(cc1)Nc1c[nH]c2c1cccn2
InChI	1/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)/f/h15H
InChI_3D	1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,11,10,12,13,14,15,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10;d10;d8s13;s9s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;/rC:5.9475,1.8878,0;5.6412,.9359,0;5.2805,2.633,0;;.868,.5079,0;4.6579,.7269,0;4.2973,2.424,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0028,1.262,0;6.4366,1.9918,0;5.9763,.5648,0;5.4357,3.1083,0;-.4337,.2487,0;.868,1.0079,0;4.5048,.2509,0;3.9638,2.7966,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	DB07524
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07524.sdf