CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03653_p0 (3935)

Formula C₉H₁₆N₄

MW 180.25

InChIKey UMZINNCUCWRLDQ-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.4001

PSA 55.04

MR 53.6854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.26167

PM7_Total_Energy_ev -2066.35901

PM7_Electronic_Energy_ev -12772.11581

PM7_Dipole_Debye 3.53646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 225.38

PM7_COSMO_Volue_cubic_ang 238.65

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.3883710950621433

OPENEYE_Name 5-[[ethyl(methyl)amino]methyl]-2-methyl-pyrimidin-4-amine

SMILES c1c(c(nc(n1)C)N)CN(C)CC

Canonical_SMILES CCN(Cc1cnc(nc1N)C)C

InChI 1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)

AuxInfo 1/1/N:6,5,7,9,1,8,4,2,3,12,10,11,13/F:m/rA:29cCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s2;s6;s1d4;d3s4;s3;s7s8s9;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s12;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-1.7279,-3.0024,0;-2.5974,-.5036,0;-.8653,-.5012,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.2279,-3.0017,0;-1.7272,-3.5024,0;-2.2279,-3.0031,0;-2.8468,-.9369,0;-2.348,-.0702,0;-3.0307,-.2542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.2293,-2.0031,0;-1.2293,-2.0017,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates DB03653_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.sdf

Formula	C₉H₁₆N₄
MW	180.25
InChIKey	UMZINNCUCWRLDQ-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.4001
PSA	55.04
MR	53.6854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.26167
PM7_Total_Energy_ev	-2066.35901
PM7_Electronic_Energy_ev	-12772.11581
PM7_Dipole_Debye	3.53646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	225.38
PM7_COSMO_Volue_cubic_ang	238.65
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.3883710950621433
OPENEYE_Name	5-[[ethyl(methyl)amino]methyl]-2-methyl-pyrimidin-4-amine
SMILES	c1c(c(nc(n1)C)N)CN(C)CC
Canonical_SMILES	CCN(Cc1cnc(nc1N)C)C
InChI	1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
AuxInfo	1/1/N:6,5,7,9,1,8,4,2,3,12,10,11,13/F:m/rA:29cCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s2;s6;s1d4;d3s4;s3;s7s8s9;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s12;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-1.7279,-3.0024,0;-2.5974,-.5036,0;-.8653,-.5012,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-1.2279,-3.0017,0;-1.7272,-3.5024,0;-2.2279,-3.0031,0;-2.8468,-.9369,0;-2.348,-.0702,0;-3.0307,-.2542,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.2293,-2.0031,0;-1.2293,-2.0017,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	DB03653_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p0.sdf