CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08325 (7913)

Formula C₁₆H₁₉ClN₆O

MW 346.82

InChIKey XZEFMZCNXDQXOZ-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.3544

PSA 87.89

MR 96.0272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.5184

PM7_Total_Energy_ev -3900.40847

PM7_Electronic_Energy_ev -29709.19303

PM7_Dipole_Debye 3.04068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 402.57

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.614648205128205

OPENEYE_Name 2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]ethanol

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NCCO)n(cn3)C(C)C

Canonical_SMILES OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C

InChI 1/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/f/h18,20H

InChI_3D 1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

AuxInfo 1/1/N:12,13,1,3,2,14,15,4,5,16,8,7,6,10,9,11,24,22,17,21,19,18,20,23/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;;s14;s12s13;d5s6;s9d11;d10s11;s5s9s16;s7s10;s11s14;s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;2.521,-3.9662,0;.433,1.25,0;-2.1667,-1.7655,0;-1.2958,-5.2643,0;

Duplicates DB08325

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.sdf

Formula	C₁₆H₁₉ClN₆O
MW	346.82
InChIKey	XZEFMZCNXDQXOZ-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.3544
PSA	87.89
MR	96.0272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.5184
PM7_Total_Energy_ev	-3900.40847
PM7_Electronic_Energy_ev	-29709.19303
PM7_Dipole_Debye	3.04068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	402.57
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.614648205128205
OPENEYE_Name	2-[[6-(3-chloroanilino)-9-isopropyl-purin-2-yl]amino]ethanol
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NCCO)n(cn3)C(C)C
Canonical_SMILES	OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI	1/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)/f/h18,20H
InChI_3D	1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
AuxInfo	1/1/N:12,13,1,3,2,14,15,4,5,16,8,7,6,10,9,11,24,22,17,21,19,18,20,23/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;;s14;s12s13;d5s6;s9d11;d10s11;s5s9s16;s7s10;s11s14;s15;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;1.4154,-3.7996,0;3.3176,-3.1817,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;2.521,-3.9662,0;.433,1.25,0;-2.1667,-1.7655,0;-1.2958,-5.2643,0;
Duplicates	DB08325
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08325.sdf