CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12359 (10114)

Formula C₁₄H₁₅ClN₆O

MW 318.77

InChIKey QULDDKSCVCJTPV-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7118

PSA 91.74

MR 84.7054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.84614

PM7_Total_Energy_ev -3600.17127

PM7_Electronic_Energy_ev -26305.8677

PM7_Dipole_Debye 7.80594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 313.75

PM7_COSMO_Volue_cubic_ang 356.13

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.964000121506683

OPENEYE_Name 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]purin-2-amine

SMILES c1c(c(c(c(n1)Cn2cnc3c2nc(nc3Cl)N)C)OC)C

Canonical_SMILES COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl

InChI 1/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)

AuxInfo 1/1/N:11,12,13,1,14,2,3,4,7,5,6,9,8,10,22,20,15,16,18,17,19,21/F:m/rA:37nCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHH/rB:;d1;;;s3d4;s4;d5;s5;;s3;s4;;s7;s1d7;d2s5;s8d10;d9s10;s2s8s14;s10;s6s13;s9;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s20;/rC:2.0879,-5.4266,0;2.4178,-1.0115,0;3.0718,-5.6327,0;3.4276,-3.9346,0;.868,-.5079,0;3.7366,-4.8857,0;2.4437,-3.7284,0;.868,-1.515,0;;-.868,-1.5137,0;3.3849,-6.5824,0;4.5967,-2.6324,0;5.3823,-4.3457,0;2.1348,-2.7774,0;1.7689,-4.4734,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.7154,-5.0907,0;0,1,0;1.7556,-5.8001,0;2.9178,-1.0115,0;3.8598,-6.4258,0;2.9101,-6.739,0;3.5415,-7.0573,0;4.9687,-2.9664,0;4.2246,-2.2984,0;4.9307,-2.2603,0;5.0098,-4.0122,0;5.7549,-4.6791,0;5.7158,-3.9731,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB12359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.sdf

Formula	C₁₄H₁₅ClN₆O
MW	318.77
InChIKey	QULDDKSCVCJTPV-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7118
PSA	91.74
MR	84.7054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.84614
PM7_Total_Energy_ev	-3600.17127
PM7_Electronic_Energy_ev	-26305.8677
PM7_Dipole_Debye	7.80594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	313.75
PM7_COSMO_Volue_cubic_ang	356.13
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.964000121506683
OPENEYE_Name	6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]purin-2-amine
SMILES	c1c(c(c(c(n1)Cn2cnc3c2nc(nc3Cl)N)C)OC)C
Canonical_SMILES	COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl
InChI	1/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
AuxInfo	1/1/N:11,12,13,1,14,2,3,4,7,5,6,9,8,10,22,20,15,16,18,17,19,21/F:m/rA:37nCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHH/rB:;d1;;;s3d4;s4;d5;s5;;s3;s4;;s7;s1d7;d2s5;s8d10;d9s10;s2s8s14;s10;s6s13;s9;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s20;/rC:2.0879,-5.4266,0;2.4178,-1.0115,0;3.0718,-5.6327,0;3.4276,-3.9346,0;.868,-.5079,0;3.7366,-4.8857,0;2.4437,-3.7284,0;.868,-1.515,0;;-.868,-1.5137,0;3.3849,-6.5824,0;4.5967,-2.6324,0;5.3823,-4.3457,0;2.1348,-2.7774,0;1.7689,-4.4734,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.7154,-5.0907,0;0,1,0;1.7556,-5.8001,0;2.9178,-1.0115,0;3.8598,-6.4258,0;2.9101,-6.739,0;3.5415,-7.0573,0;4.9687,-2.9664,0;4.2246,-2.2984,0;4.9307,-2.2603,0;5.0098,-4.0122,0;5.7549,-4.6791,0;5.7158,-3.9731,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB12359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12359.sdf