CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199754 (2542747)

Formula C₁₀H₁₁N₃O

MW 189.22

InChIKey HLISOCFZUBIOAM-KZZMUEETNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

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 0.86

logP 1.5899

PSA 57.78

MR 53.6754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.38073

PM7_Total_Energy_ev -2229.96167

PM7_Electronic_Energy_ev -12688.65309

PM7_Dipole_Debye 5.32294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 222.52

PM7_COSMO_Volue_cubic_ang 229.03

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.73697994269341

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

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

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

InChI 1/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/f/h11,13H

InChI_3D 1S/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

AuxInfo 1/1/N:9,1,2,3,10,4,8,6,5,7,13,11,12,14/F:m/rA:25nCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;s8;s6;d4;s7s11;s8s10;d8;s1;s2;s3;s4;s9;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;-.8629,-2.2333,0;-.3617,-3.0986,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;-.3641,-1.3665,0;-1.8629,-2.2347,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.7943,-3.3492,0;.071,-2.848,0;-.1111,-3.5312,0;-1.298,-.7518,0;-1.1159,-.0686,0;2.8483,1.7923,0;.1359,-1.3658,0;

Duplicates CHEMBL5199754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.sdf

Formula	C₁₀H₁₁N₃O
MW	189.22
InChIKey	HLISOCFZUBIOAM-KZZMUEETNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
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	0.86
logP	1.5899
PSA	57.78
MR	53.6754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.38073
PM7_Total_Energy_ev	-2229.96167
PM7_Electronic_Energy_ev	-12688.65309
PM7_Dipole_Debye	5.32294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	222.52
PM7_COSMO_Volue_cubic_ang	229.03
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.73697994269341
OPENEYE_Name	~{N}-(1~{H}-indazol-5-ylmethyl)acetamide
SMILES	c1cc2c(cc1CNC(=O)C)cn[nH]2
Canonical_SMILES	CC(=O)NCc1ccc2c(c1)cn[nH]2
InChI	1/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/f/h11,13H
InChI_3D	1S/C10H11N3O/c1-7(14)11-5-8-2-3-10-9(4-8)6-12-13-10/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
AuxInfo	1/1/N:9,1,2,3,10,4,8,6,5,7,13,11,12,14/F:m/rA:25nCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;s8;s6;d4;s7s11;s8s10;d8;s1;s2;s3;s4;s9;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;-.8629,-2.2333,0;-.3617,-3.0986,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;-.3641,-1.3665,0;-1.8629,-2.2347,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.7943,-3.3492,0;.071,-2.848,0;-.1111,-3.5312,0;-1.298,-.7518,0;-1.1159,-.0686,0;2.8483,1.7923,0;.1359,-1.3658,0;
Duplicates	CHEMBL5199754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199754.sdf