CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08066_t1 (7605)

Formula C₁₇H₁₃N₅O

MW 303.32

InChIKey FPKSFXFWECAIBR-WKKFVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.2783

PSA 86.46

MR 87.8896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.86183

PM7_Total_Energy_ev -3487.7447

PM7_Electronic_Energy_ev -24866.16967

PM7_Dipole_Debye 6.68403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 320.22

PM7_COSMO_Volue_cubic_ang 348.29

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.0390535491905353

OPENEYE_Name ~{N}-[5-(1~{H}-benzimidazol-2-yl)-1~{H}-pyrazol-4-yl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cn[nH]c2c3[nH]c4ccccc4n3

Canonical_SMILES O=C(c1ccccc1)Nc1cn[nH]c1c1nc2c([nH]1)cccc2

InChI 1/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)/f/h19,21-22H

InChI_3D 1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,18,21,22,19,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;s10;d14;s15;s11;s12s16;s15;d10s19;s13d16;s14s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;/rC:4.3035,4.8647,0;3.6322,4.1235,0;5.2823,4.6596,0;;0,-1.0058,0;3.9427,3.1675,0;5.5929,3.7036,0;.868,.5079,0;.868,-1.5037,0;5.824,-.0029,0;4.9247,2.9527,0;1.736,0,0;1.736,-1.0071,0;4.8734,.3074,0;4.2858,-.5035,0;3.2858,-.5036,0;5.2336,2.0016,0;2.6938,.311,0;4.8736,-1.3145,0;5.8287,-1.0032,0;2.6938,-1.3184,0;4.5645,1.2585,0;6.2118,1.7937,0;4.149,5.3403,0;3.1432,4.2282,0;5.6163,5.0316,0;-.4337,.2487,0;-.4327,-1.2564,0;3.6071,2.7969,0;6.0822,3.601,0;.868,1.0079,0;.8677,-2.0037,0;6.228,.2917,0;2.8483,.7865,0;4.719,-1.79,0;4.0754,1.3625,0;

Duplicates DB08066_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.sdf

Formula	C₁₇H₁₃N₅O
MW	303.32
InChIKey	FPKSFXFWECAIBR-WKKFVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.2783
PSA	86.46
MR	87.8896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.86183
PM7_Total_Energy_ev	-3487.7447
PM7_Electronic_Energy_ev	-24866.16967
PM7_Dipole_Debye	6.68403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	320.22
PM7_COSMO_Volue_cubic_ang	348.29
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.0390535491905353
OPENEYE_Name	~{N}-[5-(1~{H}-benzimidazol-2-yl)-1~{H}-pyrazol-4-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cn[nH]c2c3[nH]c4ccccc4n3
Canonical_SMILES	O=C(c1ccccc1)Nc1cn[nH]c1c1nc2c([nH]1)cccc2
InChI	1/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)/f/h19,21-22H
InChI_3D	1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,20,18,21,22,19,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;s10;d14;s15;s11;s12s16;s15;d10s19;s13d16;s14s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;/rC:4.3035,4.8647,0;3.6322,4.1235,0;5.2823,4.6596,0;;0,-1.0058,0;3.9427,3.1675,0;5.5929,3.7036,0;.868,.5079,0;.868,-1.5037,0;5.824,-.0029,0;4.9247,2.9527,0;1.736,0,0;1.736,-1.0071,0;4.8734,.3074,0;4.2858,-.5035,0;3.2858,-.5036,0;5.2336,2.0016,0;2.6938,.311,0;4.8736,-1.3145,0;5.8287,-1.0032,0;2.6938,-1.3184,0;4.5645,1.2585,0;6.2118,1.7937,0;4.149,5.3403,0;3.1432,4.2282,0;5.6163,5.0316,0;-.4337,.2487,0;-.4327,-1.2564,0;3.6071,2.7969,0;6.0822,3.601,0;.868,1.0079,0;.8677,-2.0037,0;6.228,.2917,0;2.8483,.7865,0;4.719,-1.79,0;4.0754,1.3625,0;
Duplicates	DB08066_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t1.sdf