CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03204_p0 (3476)

Formula C₆H₁₀N₄

MW 138.17

InChIKey OZOHTVFCSKFMLL-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.1074

PSA 77.82

MR 39.0758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.52345

PM7_Total_Energy_ev -1616.84603

PM7_Electronic_Energy_ev -8273.10134

PM7_Dipole_Debye 1.91529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 174.98

PM7_COSMO_Volue_cubic_ang 171.95

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 2.775856083985451

OPENEYE_Name 5-(aminomethyl)-2-methyl-pyrimidin-4-amine

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

Canonical_SMILES NCc1cnc(nc1N)C

InChI 1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2

InChI_3D 1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)

AuxInfo 1/1/N:5,6,1,4,2,3,10,9,7,8/F:m/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.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;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-2.164,-.753,0;

Duplicates DB03204_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.sdf

Formula	C₆H₁₀N₄
MW	138.17
InChIKey	OZOHTVFCSKFMLL-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.1074
PSA	77.82
MR	39.0758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.52345
PM7_Total_Energy_ev	-1616.84603
PM7_Electronic_Energy_ev	-8273.10134
PM7_Dipole_Debye	1.91529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	174.98
PM7_COSMO_Volue_cubic_ang	171.95
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	2.775856083985451
OPENEYE_Name	5-(aminomethyl)-2-methyl-pyrimidin-4-amine
SMILES	c1c(c(nc(n1)C)N)CN
Canonical_SMILES	NCc1cnc(nc1N)C
InChI	1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2
InChI_3D	1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)
AuxInfo	1/1/N:5,6,1,4,2,3,10,9,7,8/F:m/rA:20nCCCCCCNNNNHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.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;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-2.164,-.753,0;
Duplicates	DB03204_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p0.sdf