CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36669 (11935)

Formula C₇H₆N₂

MW 118.14

InChIKey BAXOFTOLAUCFNW-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.5629

PSA 28.68

MR 36.0937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.46752

PM7_Total_Energy_ev -1311.8046

PM7_Electronic_Energy_ev -6108.30261

PM7_Dipole_Debye 2.07828

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 147.67

PM7_COSMO_Volue_cubic_ang 141.87

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.686271131762756

OPENEYE_Name 1~{H}-indazole

SMILES c1ccc2c(c1)cn[nH]2

Canonical_SMILES c1ccc2c(c1)[nH]nc2

InChI 1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h9H

InChI_3D 1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:15nCCCCCCCNNHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7s8;s1;s2;s3;s4;s5;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;2.8483,1.7923,0;

Duplicates ChEBI36669;ChEBI36670_t1;ChEBI77760_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	BAXOFTOLAUCFNW-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.5629
PSA	28.68
MR	36.0937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.46752
PM7_Total_Energy_ev	-1311.8046
PM7_Electronic_Energy_ev	-6108.30261
PM7_Dipole_Debye	2.07828
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	147.67
PM7_COSMO_Volue_cubic_ang	141.87
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.686271131762756
OPENEYE_Name	1~{H}-indazole
SMILES	c1ccc2c(c1)cn[nH]2
Canonical_SMILES	c1ccc2c(c1)[nH]nc2
InChI	1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h9H
InChI_3D	1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:15nCCCCCCCNNHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s7s8;s1;s2;s3;s4;s5;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;2.8483,1.7923,0;
Duplicates	ChEBI36669;ChEBI36670_t1;ChEBI77760_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36669.sdf