CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02538 (2814)

Formula C₁₄H₁₃N₅O

MW 267.29

InChIKey ZCRPPLDDHBLUES-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.1311

PSA 72.18

MR 75.4967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.66373

PM7_Total_Energy_ev -3120.4026

PM7_Electronic_Energy_ev -21616.69914

PM7_Dipole_Debye 4.42439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 284.25

PM7_COSMO_Volue_cubic_ang 309

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.9684474072253626

OPENEYE_Name ~{N}-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide

SMILES c1cnc(nc1c2c(nc3n2cccc3)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2

InChI 1/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)/f/h17H

InChI_3D 1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)

AuxInfo 1/1/N:13,14,9,10,8,1,2,11,5,12,3,6,4,7,15,17,19,16,18,20/F:m/rA:33nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;;s5;s12;s2d7;d3s7;s5d6;s4s6s11;s7s12;d12;s1;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:3.9816,2.473,0;4.2922,3.4289,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;2.6423,3.9651,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.2774,5.6582,0;4.2858,.5023,0;1.6061,6.3994,0;3.6241,4.1796,0;2.3317,3.0092,0;2.6938,-.3126,0;1.736,1.0058,0;1.9711,4.7063,0;3.2549,5.8689,0;4.3156,2.101,0;4.7816,3.5314,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;1.9767,6.7351,0;1.2355,6.0638,0;1.2705,6.7701,0;1.4823,4.6009,0;

Duplicates DB02538

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.sdf

Formula	C₁₄H₁₃N₅O
MW	267.29
InChIKey	ZCRPPLDDHBLUES-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.1311
PSA	72.18
MR	75.4967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.66373
PM7_Total_Energy_ev	-3120.4026
PM7_Electronic_Energy_ev	-21616.69914
PM7_Dipole_Debye	4.42439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	284.25
PM7_COSMO_Volue_cubic_ang	309
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.9684474072253626
OPENEYE_Name	~{N}-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide
SMILES	c1cnc(nc1c2c(nc3n2cccc3)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2
InChI	1/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)/f/h17H
InChI_3D	1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
AuxInfo	1/1/N:13,14,9,10,8,1,2,11,5,12,3,6,4,7,15,17,19,16,18,20/F:m/rA:33nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;;s5;s12;s2d7;d3s7;s5d6;s4s6s11;s7s12;d12;s1;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s19;/rC:3.9816,2.473,0;4.2922,3.4289,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;2.6423,3.9651,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.2774,5.6582,0;4.2858,.5023,0;1.6061,6.3994,0;3.6241,4.1796,0;2.3317,3.0092,0;2.6938,-.3126,0;1.736,1.0058,0;1.9711,4.7063,0;3.2549,5.8689,0;4.3156,2.101,0;4.7816,3.5314,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;1.9767,6.7351,0;1.2355,6.0638,0;1.2705,6.7701,0;1.4823,4.6009,0;
Duplicates	DB02538
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02538.sdf