CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00350_t0 (334)

Formula C₉H₁₅N₅O

MW 209.25

InChIKey ZFMITUMMTDLWHR-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.6152

PSA 90.78

MR 67.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.30299

PM7_Total_Energy_ev -2532.62442

PM7_Electronic_Energy_ev -15937.31992

PM7_Dipole_Debye 3.93492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.815

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 235.71

PM7_COSMO_Volue_cubic_ang 247.36

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 7.815

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -3.993

PM7_Electronigativity_ev 3.993

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.0858253532182105

OPENEYE_Name 3-oxido-6-(1-piperidyl)pyrimidin-3-ium-2,4-diamine

SMILES c1c(nc([n+](c1N)[O-])N)N2CCCCC2

Canonical_SMILES NC1CC(NC(N1O)N)N1CCCCC1

InChI 1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)/f/h11H2

InChI_3D 1S/C9H21N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h7-9,12,15H,1-6,10-11H2

AuxInfo 1/1/N:5,6,7,8,9,1,3,2,4,13,14,10,12,11,15/E:(2,3)(4,5)/F:m/E:m/CRV:14.5/rA:30nCCCCCCCCCNN+NNNO-HHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;d3s4;s2s8s9;s3;s4;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,2.5126,0;-.4327,-.2506,0;1.1884,-3.8913,0;.5464,-3.8913,0;-.1702,-3.4807,0;-.4926,-2.9242,0;2.2274,-2.9242,0;1.905,-3.4807,0;-.4923,-2.0931,0;-.173,-1.5361,0;1.9078,-1.5361,0;2.2271,-2.0931,0;-1.2998,1.2513,0;-.8689,2.0026,0;2.6037,2.0026,0;3.0346,1.2513,0;

Duplicates DB00350_t0;DB00350_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.sdf

Formula	C₉H₁₅N₅O
MW	209.25
InChIKey	ZFMITUMMTDLWHR-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.6152
PSA	90.78
MR	67.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.30299
PM7_Total_Energy_ev	-2532.62442
PM7_Electronic_Energy_ev	-15937.31992
PM7_Dipole_Debye	3.93492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.815
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	235.71
PM7_COSMO_Volue_cubic_ang	247.36
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	7.815
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-3.993
PM7_Electronigativity_ev	3.993
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.0858253532182105
OPENEYE_Name	3-oxido-6-(1-piperidyl)pyrimidin-3-ium-2,4-diamine
SMILES	c1c(nc([n+](c1N)[O-])N)N2CCCCC2
Canonical_SMILES	NC1CC(NC(N1O)N)N1CCCCC1
InChI	1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)/f/h11H2
InChI_3D	1S/C9H21N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h7-9,12,15H,1-6,10-11H2
AuxInfo	1/1/N:5,6,7,8,9,1,3,2,4,13,14,10,12,11,15/E:(2,3)(4,5)/F:m/E:m/CRV:14.5/rA:30nCCCCCCCCCNN+NNNO-HHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2d4;d3s4;s2s8s9;s3;s4;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,2.5126,0;-.4327,-.2506,0;1.1884,-3.8913,0;.5464,-3.8913,0;-.1702,-3.4807,0;-.4926,-2.9242,0;2.2274,-2.9242,0;1.905,-3.4807,0;-.4923,-2.0931,0;-.173,-1.5361,0;1.9078,-1.5361,0;2.2271,-2.0931,0;-1.2998,1.2513,0;-.8689,2.0026,0;2.6037,2.0026,0;3.0346,1.2513,0;
Duplicates	DB00350_t0;DB00350_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00350_t0.sdf