CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07161 (6549)

Formula C₁₃H₁₁N₃

MW 209.25

InChIKey ZCUSNQPYUNLATP-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.3933

PSA 54.7

MR 65.9341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.60737

PM7_Total_Energy_ev -2302.22016

PM7_Electronic_Energy_ev -14201.77226

PM7_Dipole_Debye 1.19665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 238.52

PM7_COSMO_Volue_cubic_ang 248.64

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.295453645216476

OPENEYE_Name 5-phenyl-1~{H}-indazol-3-amine

SMILES c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N

Canonical_SMILES Nc1n[nH]c2c1cc(cc2)c1ccccc1

InChI 1/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)/f/h15H,14H2

InChI_3D 1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8s10;s7d9;s9;d13;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:-2.605,-1.5089,0;-2.6093,-.5088,0;-1.7397,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5063,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;-.8653,-.5012,0;;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7397,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;

Duplicates DB07161

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.sdf

Formula	C₁₃H₁₁N₃
MW	209.25
InChIKey	ZCUSNQPYUNLATP-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.3933
PSA	54.7
MR	65.9341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.60737
PM7_Total_Energy_ev	-2302.22016
PM7_Electronic_Energy_ev	-14201.77226
PM7_Dipole_Debye	1.19665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	238.52
PM7_COSMO_Volue_cubic_ang	248.64
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.295453645216476
OPENEYE_Name	5-phenyl-1~{H}-indazol-3-amine
SMILES	c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N
Canonical_SMILES	Nc1n[nH]c2c1cc(cc2)c1ccccc1
InChI	1/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)/f/h15H,14H2
InChI_3D	1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8s10;s7d9;s9;d13;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:-2.605,-1.5089,0;-2.6093,-.5088,0;-1.7397,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5063,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;-.8653,-.5012,0;;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7397,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;
Duplicates	DB07161
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07161.sdf