CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187877 (2529816)

Formula C₁₀H₁₀ClN₃O

MW 223.66

InChIKey ISIFBXASHNTXOY-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.8088

PSA 57.78

MR 58.4714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.20598

PM7_Total_Energy_ev -2483.24038

PM7_Electronic_Energy_ev -14278.95415

PM7_Dipole_Debye 4.09488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 237.92

PM7_COSMO_Volue_cubic_ang 251.32

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.771112438908094

OPENEYE_Name 2-chloro-~{N}-(1~{H}-indazol-5-ylmethyl)acetamide

SMILES c1cc2c(cc1CNC(=O)CCl)cn[nH]2

Canonical_SMILES ClCC(=O)NCc1ccc2c(c1)cn[nH]2

InChI 1/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)/f/h12,14H

InChI_3D 1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)

AuxInfo 1/1/N:1,2,3,10,9,4,6,5,7,8,15,13,11,12,14/F:m/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;s6;s8;d4;s7s11;s8s9;d8;s10;s1;s2;s3;s4;s9;s9;s10;s10;s12;s13;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-1.7292,-2.0024,0;-.8653,-.5012,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-.8625,-2.5012,0;-3.4599,-3.0049,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8452,-2.071,0;-2.344,-2.9363,0;2.8483,1.7923,0;-2.164,-.753,0;

Duplicates CHEMBL5187877

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.sdf

Formula	C₁₀H₁₀ClN₃O
MW	223.66
InChIKey	ISIFBXASHNTXOY-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.8088
PSA	57.78
MR	58.4714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.20598
PM7_Total_Energy_ev	-2483.24038
PM7_Electronic_Energy_ev	-14278.95415
PM7_Dipole_Debye	4.09488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	237.92
PM7_COSMO_Volue_cubic_ang	251.32
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.771112438908094
OPENEYE_Name	2-chloro-~{N}-(1~{H}-indazol-5-ylmethyl)acetamide
SMILES	c1cc2c(cc1CNC(=O)CCl)cn[nH]2
Canonical_SMILES	ClCC(=O)NCc1ccc2c(c1)cn[nH]2
InChI	1/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)/f/h12,14H
InChI_3D	1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-9-8(3-7)6-13-14-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
AuxInfo	1/1/N:1,2,3,10,9,4,6,5,7,8,15,13,11,12,14/F:m/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;s6;s8;d4;s7s11;s8s9;d8;s10;s1;s2;s3;s4;s9;s9;s10;s10;s12;s13;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-1.7292,-2.0024,0;-.8653,-.5012,0;-2.5946,-2.5036,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7306,-1.0024,0;-.8625,-2.5012,0;-3.4599,-3.0049,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8452,-2.071,0;-2.344,-2.9363,0;2.8483,1.7923,0;-2.164,-.753,0;
Duplicates	CHEMBL5187877
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187877.sdf