CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16063_p0_t0 (12787)

Formula C₁₈H₁₅N₅O

MW 317.35

InChIKey JLFSBHQQXIAQEC-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.2531

PSA 77.67

MR 95.9384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.10011

PM7_Total_Energy_ev -3638.37902

PM7_Electronic_Energy_ev -27208.35556

PM7_Dipole_Debye 5.98761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 323.24

PM7_COSMO_Volue_cubic_ang 359.99

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.836473405654175

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

SMILES c1ccc2c(c1)CN(C2)CC3=Nc4cccc5c4c(n[nH]c5=O)N3

Canonical_SMILES O=c1[nH]nc2c3c1cccc3nc([nH]2)CN1Cc2c(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)/f/h20,22H

InChI_3D 1S/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)

AuxInfo 1/1/N:1,2,3,5,6,4,7,16,17,18,10,11,8,12,15,9,13,14,19,21,20,22,23,24/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d6s10;d7s9;s9;s8;;s10;s11;s15;s12d15;d13;s13s15;s14s20;s16s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s21;s22;/rC:7.7887,-3.111,0;8.2966,-2.2428,0;;0,1.0089,0;6.7831,-3.1111,0;7.7988,-1.3748,0;.8707,-.4993,0;.8707,1.5185,0;1.7393,1.0052,0;6.2903,-2.2344,0;6.7988,-1.3651,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;5.3065,-2.0192,0;6.1293,-.6128,0;4.3437,-.5123,0;2.6039,-.5053,0;2.6262,2.5061,0;3.4848,1.0014,0;1.7576,3.0193,0;5.2069,-1.0172,0;.0145,3.032,0;8.0375,-3.5447,0;8.7966,-2.245,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5306,-3.5427,0;8.0515,-.9433,0;.8712,-.9993,0;5.2514,-2.5162,0;4.8065,-2.0164,0;5.8818,-.1784,0;6.5355,-.3213,0;4.5961,-.0807,0;4.0912,-.9439,0;3.9176,1.2517,0;1.7631,3.5193,0;

Duplicates DB16063_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.sdf

Formula	C₁₈H₁₅N₅O
MW	317.35
InChIKey	JLFSBHQQXIAQEC-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.2531
PSA	77.67
MR	95.9384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.10011
PM7_Total_Energy_ev	-3638.37902
PM7_Electronic_Energy_ev	-27208.35556
PM7_Dipole_Debye	5.98761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	323.24
PM7_COSMO_Volue_cubic_ang	359.99
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.836473405654175
OPENEYE_Name	11-(isoindolin-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,10-pentaen-4-one
SMILES	c1ccc2c(c1)CN(C2)CC3=Nc4cccc5c4c(n[nH]c5=O)N3
Canonical_SMILES	O=c1[nH]nc2c3c1cccc3nc([nH]2)CN1Cc2c(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)/f/h20,22H
InChI_3D	1S/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)
AuxInfo	1/1/N:1,2,3,5,6,4,7,16,17,18,10,11,8,12,15,9,13,14,19,21,20,22,23,24/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d6s10;d7s9;s9;s8;;s10;s11;s15;s12d15;d13;s13s15;s14s20;s16s17s18;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s21;s22;/rC:7.7887,-3.111,0;8.2966,-2.2428,0;;0,1.0089,0;6.7831,-3.1111,0;7.7988,-1.3748,0;.8707,-.4993,0;.8707,1.5185,0;1.7393,1.0052,0;6.2903,-2.2344,0;6.7988,-1.3651,0;1.7371,0,0;2.6132,1.498,0;.8761,2.5245,0;3.4805,-.0074,0;5.3065,-2.0192,0;6.1293,-.6128,0;4.3437,-.5123,0;2.6039,-.5053,0;2.6262,2.5061,0;3.4848,1.0014,0;1.7576,3.0193,0;5.2069,-1.0172,0;.0145,3.032,0;8.0375,-3.5447,0;8.7966,-2.245,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5306,-3.5427,0;8.0515,-.9433,0;.8712,-.9993,0;5.2514,-2.5162,0;4.8065,-2.0164,0;5.8818,-.1784,0;6.5355,-.3213,0;4.5961,-.0807,0;4.0912,-.9439,0;3.9176,1.2517,0;1.7631,3.5193,0;
Duplicates	DB16063_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16063_p0_t0.sdf