CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03204_p7 (3477)

Formula C₆H₁₁N₄

MW 139.18

InChIKey OZOHTVFCSKFMLL-OAVMQSQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP -0.3097

PSA 79.44

MR 40.3335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.88341

PM7_Total_Energy_ev -1623.60079

PM7_Electronic_Energy_ev -8543.19872

PM7_Dipole_Debye 11.6782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.906

PM7_LUMO_Energy_ev -4.515

PM7_COSMO_Area_square_ang 175.55

PM7_COSMO_Volue_cubic_ang 171.32

PM7_Electron_Affinity_ev 4.515

PM7_Ionization_Energy_ev 13.906

PM7_Energy_Gap_ev 9.391

PM7_Global_Hardness_ev 4.6955

PM7_Global_Softness_ev 0.21296986476413587

PM7_Chemical_Potential_ev -9.2105

PM7_Electronigativity_ev 9.2105

PM7_Back_Donation_Energy_ev -1.173875

PM7_Electrophilicity_ev 9.03346930571824

OPENEYE_Name (4-amino-2-methyl-pyrimidin-5-yl)methylammonium

SMILES c1c(c(nc(n1)C)N)C[NH3+]

Canonical_SMILES [NH3+]Cc1cnc(nc1N)C

InChI 1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1/fC6H11N4/h7H,8H2/q+1

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

AuxInfo 1/1/N:5,6,1,4,2,3,10,9,7,8/F:m/rA:21nCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;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;-1.3665,.3641,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.298,-.7518,0;1.3004,-1.7476,0;.4344,-1.7476,0;-.9339,.6147,0;-1.6171,.7968,0;-1.7992,.1135,0;

Duplicates DB03204_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.sdf

Formula	C₆H₁₁N₄
MW	139.18
InChIKey	OZOHTVFCSKFMLL-OAVMQSQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	-0.3097
PSA	79.44
MR	40.3335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.88341
PM7_Total_Energy_ev	-1623.60079
PM7_Electronic_Energy_ev	-8543.19872
PM7_Dipole_Debye	11.6782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.906
PM7_LUMO_Energy_ev	-4.515
PM7_COSMO_Area_square_ang	175.55
PM7_COSMO_Volue_cubic_ang	171.32
PM7_Electron_Affinity_ev	4.515
PM7_Ionization_Energy_ev	13.906
PM7_Energy_Gap_ev	9.391
PM7_Global_Hardness_ev	4.6955
PM7_Global_Softness_ev	0.21296986476413587
PM7_Chemical_Potential_ev	-9.2105
PM7_Electronigativity_ev	9.2105
PM7_Back_Donation_Energy_ev	-1.173875
PM7_Electrophilicity_ev	9.03346930571824
OPENEYE_Name	(4-amino-2-methyl-pyrimidin-5-yl)methylammonium
SMILES	c1c(c(nc(n1)C)N)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cnc(nc1N)C
InChI	1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1/fC6H11N4/h7H,8H2/q+1
InChI_3D	1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1
AuxInfo	1/1/N:5,6,1,4,2,3,10,9,7,8/F:m/rA:21nCCCCCCNNNN+HHHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;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;-1.3665,.3641,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.298,-.7518,0;1.3004,-1.7476,0;.4344,-1.7476,0;-.9339,.6147,0;-1.6171,.7968,0;-1.7992,.1135,0;
Duplicates	DB03204_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03204_p7.sdf