CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15642 (12557)

Formula C₁₃H₁₄N₈O₂

MW 314.31

InChIKey IJMBOKOTALXLKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -0.5621

PSA 106.75

MR 82.6237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.79744

PM7_Total_Energy_ev -3861.27379

PM7_Electronic_Energy_ev -27140.95733

PM7_Dipole_Debye 11.00628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 316.96

PM7_COSMO_Volue_cubic_ang 343.28

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.499793680652978

OPENEYE_Name 2-(6-morpholinopyrimidin-4-yl)-4-(triazol-1-yl)-1~{H}-pyrazol-3-one

SMILES c1c(ncnc1N2CCOCC2)n3c(=O)c(c[nH]3)n4ccnn4

Canonical_SMILES O=c1n([nH]cc1n1ccnn1)c1ncnc(c1)N1CCOCC1

InChI 1/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

InChI_3D 1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

AuxInfo 1/0/N:2,3,10,11,12,13,1,7,4,8,6,5,9,16,15,14,19,17,21,18,20,22,23/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHH/rB:;d2;;d1;s1;;d7;s8;;;s10;s11;s2;d4s5;s4d6;d14;s3s8s17;s7;s5s9s19;s6s10s11;d9;s12s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s19;/rC:;-2.529,5.2328,0;-1.8629,4.487,0;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;-2.4542,1.8381,0;-1.9546,2.7061,0;-.9768,2.497,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-3.4445,4.8268,0;.8674,1.5126,0;1.7348,0,0;-3.3437,3.8303,0;-2.3614,3.6196,0;-1.7848,1.0931,0;-.8675,1.5026,0;.8674,-1.4976,0;-.2349,3.1674,0;.8674,-3.508,0;-.4327,-.2506,0;-2.4236,5.7216,0;-1.3656,4.5387,0;2.1685,1.2538,0;-2.9515,1.7858,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;-1.8888,.604,0;

Duplicates DB15642

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.sdf

Formula	C₁₃H₁₄N₈O₂
MW	314.31
InChIKey	IJMBOKOTALXLKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-0.5621
PSA	106.75
MR	82.6237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.79744
PM7_Total_Energy_ev	-3861.27379
PM7_Electronic_Energy_ev	-27140.95733
PM7_Dipole_Debye	11.00628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	316.96
PM7_COSMO_Volue_cubic_ang	343.28
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.499793680652978
OPENEYE_Name	2-(6-morpholinopyrimidin-4-yl)-4-(triazol-1-yl)-1~{H}-pyrazol-3-one
SMILES	c1c(ncnc1N2CCOCC2)n3c(=O)c(c[nH]3)n4ccnn4
Canonical_SMILES	O=c1n([nH]cc1n1ccnn1)c1ncnc(c1)N1CCOCC1
InChI	1/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChI_3D	1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
AuxInfo	1/0/N:2,3,10,11,12,13,1,7,4,8,6,5,9,16,15,14,19,17,21,18,20,22,23/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHH/rB:;d2;;d1;s1;;d7;s8;;;s10;s11;s2;d4s5;s4d6;d14;s3s8s17;s7;s5s9s19;s6s10s11;d9;s12s13;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s19;/rC:;-2.529,5.2328,0;-1.8629,4.487,0;1.7348,1.0051,0;0,1.0051,0;.8674,-.4976,0;-2.4542,1.8381,0;-1.9546,2.7061,0;-.9768,2.497,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-3.4445,4.8268,0;.8674,1.5126,0;1.7348,0,0;-3.3437,3.8303,0;-2.3614,3.6196,0;-1.7848,1.0931,0;-.8675,1.5026,0;.8674,-1.4976,0;-.2349,3.1674,0;.8674,-3.508,0;-.4327,-.2506,0;-2.4236,5.7216,0;-1.3656,4.5387,0;2.1685,1.2538,0;-2.9515,1.7858,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;-1.8888,.604,0;
Duplicates	DB15642
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15642.sdf