CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12715 (10501)

Formula C₁₆H₁₆N₆

MW 292.34

InChIKey PXZXYRKDDXKDTK-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.6368

PSA 75.62

MR 85.2074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.6328

PM7_Total_Energy_ev -3297.1389

PM7_Electronic_Energy_ev -22610.75017

PM7_Dipole_Debye 0.64927

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 351.52

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.683409274429491

OPENEYE_Name ~{N}-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine

SMILES c1cc(ccc1CNc2ncccn2)CNc3ncccn3

Canonical_SMILES c1cnc(nc1)NCc1ccc(cc1)CNc1ncccn1

InChI 1/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)/f/h21-22H

InChI_3D 1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)

AuxInfo 1/1/N:5,6,1,3,2,4,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s3;;;d5;s5;d6;s6;s1d3;s2d4;;;s11;s12;s7d13;d8s13;s9d14;d10s14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s21;s22;/rC:1.742,4.0026,0;1.7449,5.0078,0;3.477,3.9976,0;3.4799,5.0028,0;;5.2219,9.0156,0;0,1.0051,0;.8674,-.4976,0;5.2219,8.0105,0;4.3545,9.5132,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;3.4871,8.0105,0;2.6052,2.5026,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;4.3545,7.503,0;3.4871,9.0156,0;2.6023,1.5026,0;2.6196,7.513,0;1.3086,3.7532,0;1.3119,5.2578,0;3.9089,3.7457,0;3.9144,5.2502,0;-.4327,-.2506,0;5.6546,9.2662,0;-.4337,1.2538,0;.8674,-.9976,0;5.6556,7.7617,0;4.3545,10.0132,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;3.0346,1.2513,0;2.1873,7.7642,0;

Duplicates DB12715

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.sdf

Formula	C₁₆H₁₆N₆
MW	292.34
InChIKey	PXZXYRKDDXKDTK-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.6368
PSA	75.62
MR	85.2074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.6328
PM7_Total_Energy_ev	-3297.1389
PM7_Electronic_Energy_ev	-22610.75017
PM7_Dipole_Debye	0.64927
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	351.52
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.683409274429491
OPENEYE_Name	~{N}-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine
SMILES	c1cc(ccc1CNc2ncccn2)CNc3ncccn3
Canonical_SMILES	c1cnc(nc1)NCc1ccc(cc1)CNc1ncccn1
InChI	1/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)/f/h21-22H
InChI_3D	1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
AuxInfo	1/1/N:5,6,1,3,2,4,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s3;;;d5;s5;d6;s6;s1d3;s2d4;;;s11;s12;s7d13;d8s13;s9d14;d10s14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s21;s22;/rC:1.742,4.0026,0;1.7449,5.0078,0;3.477,3.9976,0;3.4799,5.0028,0;;5.2219,9.0156,0;0,1.0051,0;.8674,-.4976,0;5.2219,8.0105,0;4.3545,9.5132,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;3.4871,8.0105,0;2.6052,2.5026,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;4.3545,7.503,0;3.4871,9.0156,0;2.6023,1.5026,0;2.6196,7.513,0;1.3086,3.7532,0;1.3119,5.2578,0;3.9089,3.7457,0;3.9144,5.2502,0;-.4327,-.2506,0;5.6546,9.2662,0;-.4337,1.2538,0;.8674,-.9976,0;5.6556,7.7617,0;4.3545,10.0132,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;3.0346,1.2513,0;2.1873,7.7642,0;
Duplicates	DB12715
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12715.sdf