CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36670_t0 (11936)

Formula C₇H₆N₂

MW 118.14

InChIKey BAXOFTOLAUCFNW-FZOZFQFYNA-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 77.39473

PM7_Total_Energy_ev -1311.41764

PM7_Electronic_Energy_ev -6106.34592

PM7_Dipole_Debye 2.64703

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 146.84

PM7_COSMO_Volue_cubic_ang 140.94

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.7056005797282134

OPENEYE_Name 2~{H}-indazole

SMILES c1ccc2c(c1)c[nH]n2

Canonical_SMILES c1ccc2c(c1)n[nH]c2

InChI 1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8/F:m/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;;s3d5;s4s6;d7;s5s8;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;2.6938,1.3168,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;

Duplicates ChEBI36670_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	BAXOFTOLAUCFNW-FZOZFQFYNA-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	77.39473
PM7_Total_Energy_ev	-1311.41764
PM7_Electronic_Energy_ev	-6106.34592
PM7_Dipole_Debye	2.64703
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	146.84
PM7_COSMO_Volue_cubic_ang	140.94
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.7056005797282134
OPENEYE_Name	2~{H}-indazole
SMILES	c1ccc2c(c1)c[nH]n2
Canonical_SMILES	c1ccc2c(c1)n[nH]c2
InChI	1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h8H
InChI_3D	1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8/F:m/rA:15nCCCCCCCNNHHHHHH/rB:s1;d1;d2;;s3d5;s4s6;d7;s5s8;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;2.6938,1.3168,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;
Duplicates	ChEBI36670_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36670_t0.sdf