CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15220_p7 (12319)

Formula C₁₂H₂₂N₅

MW 236.34

InChIKey QRBVUFXEMHNIDB-JHMYEIJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.2853

PSA 71.65

MR 74.5248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.87421

PM7_Total_Energy_ev -2694.43172

PM7_Electronic_Energy_ev -19244.99962

PM7_Dipole_Debye 18.59348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -3.933

PM7_COSMO_Area_square_ang 292.38

PM7_COSMO_Volue_cubic_ang 313.12

PM7_Electron_Affinity_ev 3.933

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -7.9285

PM7_Electronigativity_ev 7.9285

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 7.866488831185083

OPENEYE_Name [1-(6-amino-2-isobutyl-pyrimidin-4-yl)azetidin-3-yl]-methyl-ammonium

SMILES c1c(nc(nc1N)CC(C)C)N2CC(C2)[NH2+]C

Canonical_SMILES C[NH2+]C1CN(C1)c1cc(N)nc(n1)CC(C)C

InChI 1/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/p+1/fC12H22N5/h14H,13H2/q+1

InChI_3D 1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/p+1

AuxInfo 1/1/N:8,9,10,11,1,5,6,12,7,3,4,2,16,17,14,13,15/E:(1,2)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5s6;;;;s4;s8s9s11;s2d4;d3s4;s2s5s6;s3;s7s10;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;s16;s17;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8326,1.241,0;-1.1291,2.4677,0;-2.0941,2.2061,0;2.9722,2.8676,0;4.3372,2.4976,0;-2.8136,4.8603,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.552,3.8952,0;-.4327,-.2506,0;-2.3151,1.1102,0;-1.7018,.7584,0;-.6465,2.5985,0;-1.2599,2.9503,0;-2.5767,2.0753,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;-2.331,4.9911,0;-3.2962,4.7295,0;-2.9444,5.3429,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.0694,4.026,0;-3.0345,3.7643,0;

Duplicates DB15220_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.sdf

Formula	C₁₂H₂₂N₅
MW	236.34
InChIKey	QRBVUFXEMHNIDB-JHMYEIJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.2853
PSA	71.65
MR	74.5248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.87421
PM7_Total_Energy_ev	-2694.43172
PM7_Electronic_Energy_ev	-19244.99962
PM7_Dipole_Debye	18.59348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-3.933
PM7_COSMO_Area_square_ang	292.38
PM7_COSMO_Volue_cubic_ang	313.12
PM7_Electron_Affinity_ev	3.933
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-7.9285
PM7_Electronigativity_ev	7.9285
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	7.866488831185083
OPENEYE_Name	[1-(6-amino-2-isobutyl-pyrimidin-4-yl)azetidin-3-yl]-methyl-ammonium
SMILES	c1c(nc(nc1N)CC(C)C)N2CC(C2)[NH2+]C
Canonical_SMILES	C[NH2+]C1CN(C1)c1cc(N)nc(n1)CC(C)C
InChI	1/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/p+1/fC12H22N5/h14H,13H2/q+1
InChI_3D	1S/C12H21N5/c1-8(2)4-11-15-10(13)5-12(16-11)17-6-9(7-17)14-3/h5,8-9,14H,4,6-7H2,1-3H3,(H2,13,15,16)/p+1
AuxInfo	1/1/N:8,9,10,11,1,5,6,12,7,3,4,2,16,17,14,13,15/E:(1,2)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5s6;;;;s4;s8s9s11;s2d4;d3s4;s2s5s6;s3;s7s10;s1;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s16;s16;s17;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8326,1.241,0;-1.1291,2.4677,0;-2.0941,2.2061,0;2.9722,2.8676,0;4.3372,2.4976,0;-2.8136,4.8603,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.552,3.8952,0;-.4327,-.2506,0;-2.3151,1.1102,0;-1.7018,.7584,0;-.6465,2.5985,0;-1.2599,2.9503,0;-2.5767,2.0753,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;-2.331,4.9911,0;-3.2962,4.7295,0;-2.9444,5.3429,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;1.3004,-1.7476,0;.4344,-1.7476,0;-2.0694,4.026,0;-3.0345,3.7643,0;
Duplicates	DB15220_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15220_p7.sdf