CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03653_p7 (3936)

Formula C₉H₁₇N₄

MW 181.26

InChIKey UMZINNCUCWRLDQ-VEUDSGATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP -0.017

PSA 56.24

MR 54.9431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.11001

PM7_Total_Energy_ev -2073.44066

PM7_Electronic_Energy_ev -13138.68998

PM7_Dipole_Debye 8.96681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.611

PM7_LUMO_Energy_ev -4.256

PM7_COSMO_Area_square_ang 226.98

PM7_COSMO_Volue_cubic_ang 241.54

PM7_Electron_Affinity_ev 4.256

PM7_Ionization_Energy_ev 13.611

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -8.9335

PM7_Electronigativity_ev 8.9335

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 8.530991154462853

OPENEYE_Name (~{R})-(4-amino-2-methyl-pyrimidin-5-yl)methyl-ethyl-methyl-ammonium

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

Canonical_SMILES CC[N@H+](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)/p+1/fC9H17N4/h13H,10H2/q+1

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)/p+1

AuxInfo 1/1/N:6,5,7,9,1,8,4,2,3,12,10,11,13/F:m/rA:30cCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHH/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;s13;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-3.4613,-2.0048,0;-2.2319,-.1371,0;-.8653,-.5012,0;-2.596,-1.5036,0;.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;-3.2107,-2.4375,0;-3.7119,-1.5721,0;-3.894,-2.2554,0;-2.6645,-.3877,0;-1.7992,.1135,0;-2.4825,.2956,0;-1.1159,-.0685,0;-.6147,-.9339,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.4801,-1.4351,0;

Duplicates DB03653_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.sdf

Formula	C₉H₁₇N₄
MW	181.26
InChIKey	UMZINNCUCWRLDQ-VEUDSGATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	-0.017
PSA	56.24
MR	54.9431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.11001
PM7_Total_Energy_ev	-2073.44066
PM7_Electronic_Energy_ev	-13138.68998
PM7_Dipole_Debye	8.96681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.611
PM7_LUMO_Energy_ev	-4.256
PM7_COSMO_Area_square_ang	226.98
PM7_COSMO_Volue_cubic_ang	241.54
PM7_Electron_Affinity_ev	4.256
PM7_Ionization_Energy_ev	13.611
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-8.9335
PM7_Electronigativity_ev	8.9335
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	8.530991154462853
OPENEYE_Name	(~{R})-(4-amino-2-methyl-pyrimidin-5-yl)methyl-ethyl-methyl-ammonium
SMILES	c1c(c(nc(n1)C)N)C[NH+](C)CC
Canonical_SMILES	CC[N@H+](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)/p+1/fC9H17N4/h13H,10H2/q+1
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)/p+1
AuxInfo	1/1/N:6,5,7,9,1,8,4,2,3,12,10,11,13/F:m/rA:30cCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHH/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;s13;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-3.4613,-2.0048,0;-2.2319,-.1371,0;-.8653,-.5012,0;-2.596,-1.5036,0;.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;-3.2107,-2.4375,0;-3.7119,-1.5721,0;-3.894,-2.2554,0;-2.6645,-.3877,0;-1.7992,.1135,0;-2.4825,.2956,0;-1.1159,-.0685,0;-.6147,-.9339,0;-2.8466,-1.0709,0;-2.3454,-1.9363,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.4801,-1.4351,0;
Duplicates	DB03653_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03653_p7.sdf