CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13417_p0 (11165)

Formula C₁₀H₁₄N₄O₂

MW 222.25

InChIKey GVTLAVKAVSKBKK-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.1751

PSA 67.35

MR 60.0382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.5589

PM7_Total_Energy_ev -2751.60909

PM7_Electronic_Energy_ev -16732.97689

PM7_Dipole_Debye 2.92112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 249.42

PM7_COSMO_Volue_cubic_ang 261.58

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.5711496696439498

OPENEYE_Name ~{N}-(morpholinomethyl)pyrazine-2-carboxamide

SMILES c1cnc(cn1)C(=O)NCN2CCOCC2

Canonical_SMILES O=C(c1nccnc1)NCN1CCOCC1

InChI 1/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/f/h13H

InChI_3D 1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)

AuxInfo 1/1/N:1,2,6,7,8,9,3,10,4,5,11,12,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s4;;;s6;s7;;s1d3;s2d4;s6s7s10;s5s10;d5;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;4.3401,4.4976,0;5.2032,2.9926,0;5.2121,4.9977,0;6.0752,3.4926,0;3.4726,3.0001,0;.8674,-.4976,0;.8674,1.5126,0;4.3401,3.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;6.084,4.4977,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.8476,4.4113,0;4.17,4.9678,0;5.5231,2.6083,0;4.88,2.6111,0;4.891,5.381,0;5.5331,5.3811,0;6.5682,3.5761,0;6.2439,3.022,0;3.7214,2.5664,0;3.2239,3.4338,0;2.1729,2.7538,0;

Duplicates DB13417_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.sdf

Formula	C₁₀H₁₄N₄O₂
MW	222.25
InChIKey	GVTLAVKAVSKBKK-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.1751
PSA	67.35
MR	60.0382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.5589
PM7_Total_Energy_ev	-2751.60909
PM7_Electronic_Energy_ev	-16732.97689
PM7_Dipole_Debye	2.92112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	249.42
PM7_COSMO_Volue_cubic_ang	261.58
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.5711496696439498
OPENEYE_Name	~{N}-(morpholinomethyl)pyrazine-2-carboxamide
SMILES	c1cnc(cn1)C(=O)NCN2CCOCC2
Canonical_SMILES	O=C(c1nccnc1)NCN1CCOCC1
InChI	1/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)/f/h13H
InChI_3D	1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)
AuxInfo	1/1/N:1,2,6,7,8,9,3,10,4,5,11,12,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;s4;;;s6;s7;;s1d3;s2d4;s6s7s10;s5s10;d5;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;4.3401,4.4976,0;5.2032,2.9926,0;5.2121,4.9977,0;6.0752,3.4926,0;3.4726,3.0001,0;.8674,-.4976,0;.8674,1.5126,0;4.3401,3.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;6.084,4.4977,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.8476,4.4113,0;4.17,4.9678,0;5.5231,2.6083,0;4.88,2.6111,0;4.891,5.381,0;5.5331,5.3811,0;6.5682,3.5761,0;6.2439,3.022,0;3.7214,2.5664,0;3.2239,3.4338,0;2.1729,2.7538,0;
Duplicates	DB13417_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13417_p0.sdf