CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15027_p0 (12185)

Formula C₁₃H₂₂N₆

MW 262.36

InChIKey ISBHYKVAFKTATD-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.7889

PSA 79.1

MR 80.2998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.25781

PM7_Total_Energy_ev -3009.94837

PM7_Electronic_Energy_ev -21826.43724

PM7_Dipole_Debye 3.20735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 313.61

PM7_COSMO_Volue_cubic_ang 330.44

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -3.6645

PM7_Electronigativity_ev 3.6645

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 1.4509519448946515

OPENEYE_Name ~{N}4-(cyclopropylmethyl)-6-[(3~{R})-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

SMILES c1c(nc(nc1NCC2CC2)N)N3CCC(C3)NC

Canonical_SMILES CN[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)/f/h16H,14H2

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)/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:41cCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1016,1.3033,0;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;-3.1235,1.0951,0;-.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;-3.9975,1.7923,0;-4.2057,.8142,0;-4.5907,1.4074,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;-2.9691,.6196,0;

Duplicates DB15027_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.sdf

Formula	C₁₃H₂₂N₆
MW	262.36
InChIKey	ISBHYKVAFKTATD-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.7889
PSA	79.1
MR	80.2998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.25781
PM7_Total_Energy_ev	-3009.94837
PM7_Electronic_Energy_ev	-21826.43724
PM7_Dipole_Debye	3.20735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	313.61
PM7_COSMO_Volue_cubic_ang	330.44
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-3.6645
PM7_Electronigativity_ev	3.6645
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	1.4509519448946515
OPENEYE_Name	~{N}4-(cyclopropylmethyl)-6-[(3~{R})-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
SMILES	c1c(nc(nc1NCC2CC2)N)N3CCC(C3)NC
Canonical_SMILES	CN[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)/f/h16H,14H2
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)/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:41cCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1016,1.3033,0;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;-3.1235,1.0951,0;-.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;-3.9975,1.7923,0;-4.2057,.8142,0;-4.5907,1.4074,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;-2.9691,.6196,0;
Duplicates	DB15027_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15027_p0.sdf