CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188459 (2530443)

Formula C₁₆H₁₇N₅O

MW 295.34

InChIKey QMJLLLGUUTZBJG-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

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 3.1

logP 3.0163

PSA 86.46

MR 83.7856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.34294

PM7_Total_Energy_ev -3420.34505

PM7_Electronic_Energy_ev -26013.46198

PM7_Dipole_Debye 2.94353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 301.29

PM7_COSMO_Volue_cubic_ang 346.19

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.078229380200169

OPENEYE_Name 4-(1~{H}-benzimidazol-2-yl)-~{N}-cyclopentyl-1~{H}-imidazole-5-carboxamide

SMILES c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCC4

Canonical_SMILES O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NC1CCCC1

InChI 1/C16H17N5O/c22-16(19-10-5-1-2-6-10)14-13(17-9-18-14)15-20-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,19,22)(H,20,21)/f/h18-20H

InChI_3D 1S/C16H17N5O/c22-16(19-10-5-1-2-6-10)14-13(17-9-18-14)15-20-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,19,22)(H,20,21)

AuxInfo 1/1/N:12,13,1,2,14,15,3,4,5,16,6,7,8,9,10,11,17,19,21,18,20,22/E:(1,2)(3,4)(5,6)(7,8)(11,12)(20,21)/F:12,13,2,1,14,15,4,3,5,16,7,6,8,9,10,11,17,19,21,20,18,22/E:(1,2)(5,6)/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;s12;s12;s13;s14s15;d5s8;s6d10;s5s9;s7s10;s11s16;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;4.5641,-1.2565,0;5.7692,-4.8679,0;4.8541,-5.2753,0;5.6667,-3.8718,0;4.1834,-4.5276,0;4.6885,-3.6642,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2329,1.297,0;5.9233,-5.3436,0;6.2584,-4.7647,0;4.4492,-5.5687,0;5.1038,-5.7085,0;6.1667,-3.8725,0;5.7193,-3.3745,0;3.7802,-4.2319,0;3.8477,-4.8981,0;4.2325,-3.4592,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;

Duplicates CHEMBL5188459

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.sdf

Formula	C₁₆H₁₇N₅O
MW	295.34
InChIKey	QMJLLLGUUTZBJG-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
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	3.1
logP	3.0163
PSA	86.46
MR	83.7856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.34294
PM7_Total_Energy_ev	-3420.34505
PM7_Electronic_Energy_ev	-26013.46198
PM7_Dipole_Debye	2.94353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	301.29
PM7_COSMO_Volue_cubic_ang	346.19
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.078229380200169
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)-~{N}-cyclopentyl-1~{H}-imidazole-5-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCC4
Canonical_SMILES	O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NC1CCCC1
InChI	1/C16H17N5O/c22-16(19-10-5-1-2-6-10)14-13(17-9-18-14)15-20-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,19,22)(H,20,21)/f/h18-20H
InChI_3D	1S/C16H17N5O/c22-16(19-10-5-1-2-6-10)14-13(17-9-18-14)15-20-11-7-3-4-8-12(11)21-15/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,19,22)(H,20,21)
AuxInfo	1/1/N:12,13,1,2,14,15,3,4,5,16,6,7,8,9,10,11,17,19,21,18,20,22/E:(1,2)(3,4)(5,6)(7,8)(11,12)(20,21)/F:12,13,2,1,14,15,4,3,5,16,7,6,8,9,10,11,17,19,21,20,18,22/E:(1,2)(5,6)/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;s12;s12;s13;s14s15;d5s8;s6d10;s5s9;s7s10;s11s16;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;4.5641,-1.2565,0;5.7692,-4.8679,0;4.8541,-5.2753,0;5.6667,-3.8718,0;4.1834,-4.5276,0;4.6885,-3.6642,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2329,1.297,0;5.9233,-5.3436,0;6.2584,-4.7647,0;4.4492,-5.5687,0;5.1038,-5.7085,0;6.1667,-3.8725,0;5.7193,-3.3745,0;3.7802,-4.2319,0;3.8477,-4.8981,0;4.2325,-3.4592,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;
Duplicates	CHEMBL5188459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188459.sdf