CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08066_t0 (7604)

Formula C₁₇H₁₃N₅O

MW 303.32

InChIKey FPKSFXFWECAIBR-SMPXVDCQNA-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 3.25

logP 3.2783

PSA 86.46

MR 87.8896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.91947

PM7_Total_Energy_ev -3488.00345

PM7_Electronic_Energy_ev -24946.73308

PM7_Dipole_Debye 2.52668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 318.27

PM7_COSMO_Volue_cubic_ang 347.86

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.7654560606060605

OPENEYE_Name ~{N}-[3-(1~{H}-benzimidazol-2-yl)-1~{H}-pyrazol-4-yl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2c[nH]nc2c3nc4ccccc4[nH]3

Canonical_SMILES O=C(c1ccccc1)Nc1c[nH]nc1c1nc2c([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/h18-19,21H

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:1,2,3,5,4,6,7,9,8,10,11,13,12,14,15,16,17,20,21,18,22,19,23/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;s14;s15;s11;s12d16;d15;s10s19;s13s16;s14s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;/rC:4.2934,-4.8648,0;3.6233,-4.1224,0;5.2725,-4.6613,0;;0,1.0058,0;3.9355,-3.1669,0;5.5847,-3.7058,0;.868,-.4979,0;.868,1.5137,0;5.8237,.0007,0;4.9178,-2.9538,0;1.736,-.0013,0;1.736,1.0058,0;4.8711,-.3085,0;4.2858,.5023,0;3.2858,.5022,0;5.2284,-2.0033,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;4.5605,-1.259,0;6.2069,-1.797,0;4.1381,-5.34,0;3.1342,-4.2263,0;5.6059,-5.0339,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6005,-2.7958,0;6.0743,-3.6041,0;.8677,-.9979,0;.868,2.0137,0;6.2278,-.2938,0;6.2315,1.2954,0;2.8483,1.7923,0;4.0713,-1.3621,0;

Duplicates DB08066_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.sdf

Formula	C₁₇H₁₃N₅O
MW	303.32
InChIKey	FPKSFXFWECAIBR-SMPXVDCQNA-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	3.25
logP	3.2783
PSA	86.46
MR	87.8896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.91947
PM7_Total_Energy_ev	-3488.00345
PM7_Electronic_Energy_ev	-24946.73308
PM7_Dipole_Debye	2.52668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	318.27
PM7_COSMO_Volue_cubic_ang	347.86
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.7654560606060605
OPENEYE_Name	~{N}-[3-(1~{H}-benzimidazol-2-yl)-1~{H}-pyrazol-4-yl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2c[nH]nc2c3nc4ccccc4[nH]3
Canonical_SMILES	O=C(c1ccccc1)Nc1c[nH]nc1c1nc2c([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/h18-19,21H
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:1,2,3,5,4,6,7,9,8,10,11,13,12,14,15,16,17,20,21,18,22,19,23/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10;s14;s15;s11;s12d16;d15;s10s19;s13s16;s14s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;/rC:4.2934,-4.8648,0;3.6233,-4.1224,0;5.2725,-4.6613,0;;0,1.0058,0;3.9355,-3.1669,0;5.5847,-3.7058,0;.868,-.4979,0;.868,1.5137,0;5.8237,.0007,0;4.9178,-2.9538,0;1.736,-.0013,0;1.736,1.0058,0;4.8711,-.3085,0;4.2858,.5023,0;3.2858,.5022,0;5.2284,-2.0033,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;4.5605,-1.259,0;6.2069,-1.797,0;4.1381,-5.34,0;3.1342,-4.2263,0;5.6059,-5.0339,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6005,-2.7958,0;6.0743,-3.6041,0;.8677,-.9979,0;.868,2.0137,0;6.2278,-.2938,0;6.2315,1.2954,0;2.8483,1.7923,0;4.0713,-1.3621,0;
Duplicates	DB08066_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08066_t0.sdf