CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16945_s0_p0 (13230)

Formula C₈H₁₂N₄O

MW 180.21

InChIKey IPKFWLRXFSUTDZ-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.1115

PSA 63.31

MR 55.0717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.82625

PM7_Total_Energy_ev -2182.80573

PM7_Electronic_Energy_ev -12381.82228

PM7_Dipole_Debye 4.07863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 211.94

PM7_COSMO_Volue_cubic_ang 214.81

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.727635563787914

OPENEYE_Name 3-ethyl-5-[(5~{S})-1,4,5,6-tetrahydropyrimidin-5-yl]-1,2,4-oxadiazole

SMILES c1(nc(no1)CC)C2CN=CNC2

Canonical_SMILES CCc1noc(n1)[C@H]1CNC=NC1

InChI 1/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)

AuxInfo 1/1/N:7,8,4,5,3,6,2,1,11,12,9,10,13/E:(3,4)(9,10)/F:7,8,5,4,3,6,2,1,12,11,9,10,13/rA:25cCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;;;s1s4s5;;s2s7;d1s2;d2;d3s4;s3s5;s1s10;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s12;/rC:-.5955,-1.6456,0;-.6471,-3.2624,0;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;;-.0892,-5.183,0;-.3681,-4.2227,0;-.0323,-2.4718,0;-1.5899,-2.9242,0;1.7348,0,0;.8674,1.5126,0;-1.5575,-1.9202,0;2.1685,1.2538,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;-.4925,.0864,0;-.5693,-5.3225,0;.391,-5.0435,0;.0503,-5.6631,0;-.8483,-4.3622,0;.112,-4.0832,0;.8674,2.0126,0;

Duplicates DB16945_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.sdf

Formula	C₈H₁₂N₄O
MW	180.21
InChIKey	IPKFWLRXFSUTDZ-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.1115
PSA	63.31
MR	55.0717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.82625
PM7_Total_Energy_ev	-2182.80573
PM7_Electronic_Energy_ev	-12381.82228
PM7_Dipole_Debye	4.07863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	211.94
PM7_COSMO_Volue_cubic_ang	214.81
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.727635563787914
OPENEYE_Name	3-ethyl-5-[(5~{S})-1,4,5,6-tetrahydropyrimidin-5-yl]-1,2,4-oxadiazole
SMILES	c1(nc(no1)CC)C2CN=CNC2
Canonical_SMILES	CCc1noc(n1)[C@H]1CNC=NC1
InChI	1/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)
AuxInfo	1/1/N:7,8,4,5,3,6,2,1,11,12,9,10,13/E:(3,4)(9,10)/F:7,8,5,4,3,6,2,1,12,11,9,10,13/rA:25cCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;;;;s1s4s5;;s2s7;d1s2;d2;d3s4;s3s5;s1s10;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s12;/rC:-.5955,-1.6456,0;-.6471,-3.2624,0;1.7348,1.0051,0;.8674,-.4976,0;0,1.0051,0;;-.0892,-5.183,0;-.3681,-4.2227,0;-.0323,-2.4718,0;-1.5899,-2.9242,0;1.7348,0,0;.8674,1.5126,0;-1.5575,-1.9202,0;2.1685,1.2538,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;-.4925,.0864,0;-.5693,-5.3225,0;.391,-5.0435,0;.0503,-5.6631,0;-.8483,-4.3622,0;.112,-4.0832,0;.8674,2.0126,0;
Duplicates	DB16945_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16945_s0_p0.sdf