CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12848 (10614)

Formula C₁₉H₁₆N₈O

MW 372.39

InChIKey PDMUGYOXRHVNMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.6736

PSA 107.43

MR 102.62

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.9302

PM7_Total_Energy_ev -4329.82875

PM7_Electronic_Energy_ev -35169.91497

PM7_Dipole_Debye 10.0741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 366.81

PM7_COSMO_Volue_cubic_ang 434.08

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.768579076367389

OPENEYE_Name 2-[4-[3-(6-quinolylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

SMILES c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3

Canonical_SMILES OCCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2

InChI 1/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

InChI_3D 1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

AuxInfo 1/0/N:1,2,3,4,6,18,19,5,7,8,17,9,12,10,11,13,14,15,16,20,21,22,23,24,25,26,27,28/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2s5;s7d9;s3d5;s4d10;d8s11;;s15;s12;;s18;d6s13;s8d15;d7;s14d16;s15;d24;s9s18s22;s16s17s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-5.2081,1.8213,0;-4.6148,-.1829,0;-3.6721,2.3288,0;1.7371,0,0;-4.2561,1.5152,0;;1.7414,1.0089,0;-3.9429,.5655,0;-3.3238,-1.3436,0;-2.6511,-.5941,0;-.8653,-.5013,0;-3.9586,4.0895,0;-3.6537,5.0419,0;2.6125,1.5125,0;-4.3015,-1.1333,0;-5.2173,2.8216,0;-2.9577,.3636,0;-2.819,-2.2151,0;-1.8342,-2.0042,0;-4.2635,3.1371,0;-1.7306,-1.0025,0;-3.3488,5.9943,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-5.6108,1.5249,0;-5.1042,-.0804,0;-3.1721,2.3311,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.4824,3.9371,0;-4.4348,4.242,0;-4.1299,5.1944,0;-3.1775,4.8894,0;-3.685,6.3644,0;

Duplicates DB12848

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.sdf

Formula	C₁₉H₁₆N₈O
MW	372.39
InChIKey	PDMUGYOXRHVNMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.6736
PSA	107.43
MR	102.62
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.9302
PM7_Total_Energy_ev	-4329.82875
PM7_Electronic_Energy_ev	-35169.91497
PM7_Dipole_Debye	10.0741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	366.81
PM7_COSMO_Volue_cubic_ang	434.08
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.768579076367389
OPENEYE_Name	2-[4-[3-(6-quinolylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
SMILES	c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
Canonical_SMILES	OCCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2
InChI	1/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
InChI_3D	1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
AuxInfo	1/0/N:1,2,3,4,6,18,19,5,7,8,17,9,12,10,11,13,14,15,16,20,21,22,23,24,25,26,27,28/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2s5;s7d9;s3d5;s4d10;d8s11;;s15;s12;;s18;d6s13;s8d15;d7;s14d16;s15;d24;s9s18s22;s16s17s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-5.2081,1.8213,0;-4.6148,-.1829,0;-3.6721,2.3288,0;1.7371,0,0;-4.2561,1.5152,0;;1.7414,1.0089,0;-3.9429,.5655,0;-3.3238,-1.3436,0;-2.6511,-.5941,0;-.8653,-.5013,0;-3.9586,4.0895,0;-3.6537,5.0419,0;2.6125,1.5125,0;-4.3015,-1.1333,0;-5.2173,2.8216,0;-2.9577,.3636,0;-2.819,-2.2151,0;-1.8342,-2.0042,0;-4.2635,3.1371,0;-1.7306,-1.0025,0;-3.3488,5.9943,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-5.6108,1.5249,0;-5.1042,-.0804,0;-3.1721,2.3311,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.4824,3.9371,0;-4.4348,4.242,0;-4.1299,5.1944,0;-3.1775,4.8894,0;-3.685,6.3644,0;
Duplicates	DB12848
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12848.sdf