CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08113 (7662)

Formula C₁₂H₉N₃

MW 195.22

InChIKey MSRXUUDVRNWSTN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.6249

PSA 41.57

MR 59.3247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.96658

PM7_Total_Energy_ev -2152.29756

PM7_Electronic_Energy_ev -12769.45866

PM7_Dipole_Debye 4.673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 219.95

PM7_COSMO_Volue_cubic_ang 228.85

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.960197942185203

OPENEYE_Name 3-(4-pyridyl)-1~{H}-indazole

SMILES c1ccc2c(c1)c(n[nH]2)c3ccncc3

Canonical_SMILES n1ccc(cc1)c1n[nH]c2c1cccc2

InChI 1/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,15,14/E:(5,6)(7,8)/F:m/E:m/rA:24nCCCCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s9s10;s7d8;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;2.6938,-.3126,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;

Duplicates DB08113

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.sdf

Formula	C₁₂H₉N₃
MW	195.22
InChIKey	MSRXUUDVRNWSTN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.6249
PSA	41.57
MR	59.3247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.96658
PM7_Total_Energy_ev	-2152.29756
PM7_Electronic_Energy_ev	-12769.45866
PM7_Dipole_Debye	4.673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	219.95
PM7_COSMO_Volue_cubic_ang	228.85
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.960197942185203
OPENEYE_Name	3-(4-pyridyl)-1~{H}-indazole
SMILES	c1ccc2c(c1)c(n[nH]2)c3ccncc3
Canonical_SMILES	n1ccc(cc1)c1n[nH]c2c1cccc2
InChI	1/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,15,14/E:(5,6)(7,8)/F:m/E:m/rA:24nCCCCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s9s10;s7d8;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;2.6938,-.3126,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;
Duplicates	DB08113
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08113.sdf