CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15027_p7 (12186)

Formula C₁₃H₂₃N₆

MW 263.37

InChIKey ISBHYKVAFKTATD-IMMOINFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.3718

PSA 83.68

MR 81.5575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.81837

PM7_Total_Energy_ev -3016.82925

PM7_Electronic_Energy_ev -22158.24767

PM7_Dipole_Debye 21.6558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 316.4

PM7_COSMO_Volue_cubic_ang 334.58

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 8.35098866154528

OPENEYE_Name [(3~{R})-1-[2-amino-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-methyl-ammonium

SMILES c1c(nc(nc1NCC2CC2)N)N3CCC(C3)[NH2+]C

Canonical_SMILES C[NH2+][C@@H]1CCN(C1)c1cc(NCC2CC2)nc(n1)N

InChI 1/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/p+1/fC13H23N6/h15-16H,14H2/q+1

InChI_3D 1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/p+1/t10-/m1/s1

AuxInfo 1/1/N:12,5,6,7,8,1,13,9,10,11,3,2,4,17,19,18,15,14,16/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;;s5s6;s7s9;;s10;s2d4;d3s4;s2s8s9;s4;s3s13;s11s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s17;s17;s18;s19;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.907,-3.8143,0;3.8919,-3.641,0;-1.9546,2.7061,0;-.9768,2.497,0;-1.7848,1.0931,0;3.249,-2.8726,0;-2.4542,1.8381,0;-4.2948,-.2051,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;.8674,-1.4976,0;-3.6255,.5379,0;-.4327,-.2506,0;2.907,-4.3143,0;2.4145,-3.7277,0;4.3251,-3.3915,0;4.0625,-4.111,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.5706,-2.4898,0;-2.8589,2.1318,0;-3.9233,-.5397,0;-4.6295,-.5766,0;-4.6663,.1296,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;-3.254,.2032,0;-3.997,.8726,0;

Duplicates DB15027_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.sdf

Formula	C₁₃H₂₃N₆
MW	263.37
InChIKey	ISBHYKVAFKTATD-IMMOINFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.3718
PSA	83.68
MR	81.5575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.81837
PM7_Total_Energy_ev	-3016.82925
PM7_Electronic_Energy_ev	-22158.24767
PM7_Dipole_Debye	21.6558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	316.4
PM7_COSMO_Volue_cubic_ang	334.58
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	8.35098866154528
OPENEYE_Name	[(3~{R})-1-[2-amino-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-methyl-ammonium
SMILES	c1c(nc(nc1NCC2CC2)N)N3CCC(C3)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H]1CCN(C1)c1cc(NCC2CC2)nc(n1)N
InChI	1/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/p+1/fC13H23N6/h15-16H,14H2/q+1
InChI_3D	1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/p+1/t10-/m1/s1
AuxInfo	1/1/N:12,5,6,7,8,1,13,9,10,11,3,2,4,17,19,18,15,14,16/E:(2,3)/F:m/E:m/rA:42cCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;;s5s6;s7s9;;s10;s2d4;d3s4;s2s8s9;s4;s3s13;s11s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s17;s17;s18;s19;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.907,-3.8143,0;3.8919,-3.641,0;-1.9546,2.7061,0;-.9768,2.497,0;-1.7848,1.0931,0;3.249,-2.8726,0;-2.4542,1.8381,0;-4.2948,-.2051,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;3.2529,1.8757,0;.8674,-1.4976,0;-3.6255,.5379,0;-.4327,-.2506,0;2.907,-4.3143,0;2.4145,-3.7277,0;4.3251,-3.3915,0;4.0625,-4.111,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.5706,-2.4898,0;-2.8589,2.1318,0;-3.9233,-.5397,0;-4.6295,-.5766,0;-4.6663,.1296,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;-3.254,.2032,0;-3.997,.8726,0;
Duplicates	DB15027_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p7.sdf