CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183661 (98450)

Formula C₇H₆ClN₃

MW 167.6

InChIKey QPLXQNVPEHUPTR-ACESRIFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

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 1.66

logP 2.3797

PSA 54.7

MR 45.5081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.24705

PM7_Total_Energy_ev -1765.09615

PM7_Electronic_Energy_ev -8851.7051

PM7_Dipole_Debye 1.28336

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 174.75

PM7_COSMO_Volue_cubic_ang 174.67

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.60748414601652

OPENEYE_Name 4-chloro-1~{H}-indazol-3-amine

SMILES c1cc2c(c(c1)Cl)c(n[nH]2)N

Canonical_SMILES Clc1cccc2c1c(N)n[nH]2

InChI 1/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)/f/h10H,9H2

InChI_3D 1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)

AuxInfo 1/1/N:1,3,2,6,5,4,7,11,10,9,8/F:m/rA:17nCCCCCCCNNNClHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5s8;s7;s6;s1;s2;s3;s9;s10;s10;/rC:0,1.0058,0;.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;.8674,-1.4979,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;

Duplicates ChEBI183661

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.sdf

Formula	C₇H₆ClN₃
MW	167.6
InChIKey	QPLXQNVPEHUPTR-ACESRIFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
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	1.66
logP	2.3797
PSA	54.7
MR	45.5081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.24705
PM7_Total_Energy_ev	-1765.09615
PM7_Electronic_Energy_ev	-8851.7051
PM7_Dipole_Debye	1.28336
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	174.75
PM7_COSMO_Volue_cubic_ang	174.67
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.60748414601652
OPENEYE_Name	4-chloro-1~{H}-indazol-3-amine
SMILES	c1cc2c(c(c1)Cl)c(n[nH]2)N
Canonical_SMILES	Clc1cccc2c1c(N)n[nH]2
InChI	1/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)/f/h10H,9H2
InChI_3D	1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
AuxInfo	1/1/N:1,3,2,6,5,4,7,11,10,9,8/F:m/rA:17nCCCCCCCNNNClHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5s8;s7;s6;s1;s2;s3;s9;s10;s10;/rC:0,1.0058,0;.868,1.5137,0;;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;.8674,-1.4979,0;-.4337,1.2545,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;
Duplicates	ChEBI183661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183661.sdf