CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16063_p0_t1 (12788)

Formula C₁₈H₁₇N₅O

MW 319.37

InChIKey JLFSBHQQXIAQEC-HUWUMVMLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.6815

PSA 81.77

MR 97.8638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 457.63538

PM7_Total_Energy_ev -3648.56682

PM7_Electronic_Energy_ev -27880.672

PM7_Dipole_Debye 11.1516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.106

PM7_LUMO_Energy_ev -8.794

PM7_COSMO_Area_square_ang 328.39

PM7_COSMO_Volue_cubic_ang 368.06

PM7_Electron_Affinity_ev 8.794

PM7_Ionization_Energy_ev 15.106

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -11.95

PM7_Electronigativity_ev 11.95

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 22.62397021546261

OPENEYE_Name 11-(isoindolin-2-ium-2-ylmethyl)-2,3,10-triaza-12-azoniatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-4-one

SMILES c1ccc2c(c1)C[NH+](C2)CC3=[NH+]c4c5c(cccc5N3)c(=O)[nH]n4

Canonical_SMILES O=c1[nH]nc2c3c1cccc3[nH]c([nH]2)C[NH+]1Cc2c(C1)cccc2

InChI 1/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)/p+2/fC18H17N5O/h19-20,22-23H/q+2

InChI_3D 1S/C18H16N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7,19-20H,8-10H2,(H,22,24)/p+1

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,17,18,10,11,8,12,15,9,13,14,20,22,19,21,23,24/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d6s10;d7s9;s9;s8;;s10;s11;s15;d13;s12s15;s14s19;s13d15;s16s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;/rC:6.3718,-4.6795,0;7.3302,-4.3742,0;;0,1.0089,0;5.6244,-4.0066,0;7.5411,-3.396,0;.8707,-.4993,0;.8707,1.5185,0;1.7393,1.0052,0;5.8449,-3.0254,0;6.8045,-2.7197,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;5.2578,-2.2072,0;6.8103,-1.7126,0;4.3437,-.5123,0;2.6262,2.5061,0;2.6039,-.5053,0;1.7576,3.0193,0;3.4848,1.0014,0;5.8543,-1.3958,0;.0145,3.032,0;6.2665,-5.1682,0;7.7003,-4.7103,0;-.4326,-.2506,0;-.4338,1.2576,0;5.148,-4.1584,0;8.0176,-3.2445,0;.8712,-.9993,0;4.8843,-2.5396,0;4.8881,-1.8705,0;6.9171,-1.2241,0;7.3073,-1.7677,0;4.5961,-.0807,0;4.0912,-.9439,0;2.6011,-1.0053,0;1.7631,3.5193,0;3.9176,1.2517,0;6.0602,-.9402,0;

Duplicates DB16063_p0_t1;DB16063_p7_t0;DB16063_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.sdf

Formula	C₁₈H₁₇N₅O
MW	319.37
InChIKey	JLFSBHQQXIAQEC-HUWUMVMLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.6815
PSA	81.77
MR	97.8638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	457.63538
PM7_Total_Energy_ev	-3648.56682
PM7_Electronic_Energy_ev	-27880.672
PM7_Dipole_Debye	11.1516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.106
PM7_LUMO_Energy_ev	-8.794
PM7_COSMO_Area_square_ang	328.39
PM7_COSMO_Volue_cubic_ang	368.06
PM7_Electron_Affinity_ev	8.794
PM7_Ionization_Energy_ev	15.106
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-11.95
PM7_Electronigativity_ev	11.95
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	22.62397021546261
OPENEYE_Name	11-(isoindolin-2-ium-2-ylmethyl)-2,3,10-triaza-12-azoniatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-4-one
SMILES	c1ccc2c(c1)C[NH+](C2)CC3=[NH+]c4c5c(cccc5N3)c(=O)[nH]n4
Canonical_SMILES	O=c1[nH]nc2c3c1cccc3[nH]c([nH]2)C[NH+]1Cc2c(C1)cccc2
InChI	1/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)/p+2/fC18H17N5O/h19-20,22-23H/q+2
InChI_3D	1S/C18H16N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7,19-20H,8-10H2,(H,22,24)/p+1
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,17,18,10,11,8,12,15,9,13,14,20,22,19,21,23,24/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d6s10;d7s9;s9;s8;;s10;s11;s15;d13;s12s15;s14s19;s13d15;s16s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s22;s23;/rC:6.3718,-4.6795,0;7.3302,-4.3742,0;;0,1.0089,0;5.6244,-4.0066,0;7.5411,-3.396,0;.8707,-.4993,0;.8707,1.5185,0;1.7393,1.0052,0;5.8449,-3.0254,0;6.8045,-2.7197,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;5.2578,-2.2072,0;6.8103,-1.7126,0;4.3437,-.5123,0;2.6262,2.5061,0;2.6039,-.5053,0;1.7576,3.0193,0;3.4848,1.0014,0;5.8543,-1.3958,0;.0145,3.032,0;6.2665,-5.1682,0;7.7003,-4.7103,0;-.4326,-.2506,0;-.4338,1.2576,0;5.148,-4.1584,0;8.0176,-3.2445,0;.8712,-.9993,0;4.8843,-2.5396,0;4.8881,-1.8705,0;6.9171,-1.2241,0;7.3073,-1.7677,0;4.5961,-.0807,0;4.0912,-.9439,0;2.6011,-1.0053,0;1.7631,3.5193,0;3.9176,1.2517,0;6.0602,-.9402,0;
Duplicates	DB16063_p0_t1;DB16063_p7_t0;DB16063_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t1.sdf