CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12468 (10232)

Formula C₁₇H₁₆ClN₅O₂

MW 357.8

InChIKey ZRJGMDIPCQOGNI-WAVQYLLINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.6328

PSA 95.06

MR 96.8406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.80616

PM7_Total_Energy_ev -4091.3347

PM7_Electronic_Energy_ev -29768.60947

PM7_Dipole_Debye 4.18409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 361.26

PM7_COSMO_Volue_cubic_ang 398.08

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.805222371967655

OPENEYE_Name ~{N}-[6-amino-5-(2-chloro-5-methoxy-phenyl)-2-pyridyl]-2-methyl-pyrazole-3-carboxamide

SMILES c1cc(nc(c1c2cc(ccc2Cl)OC)N)NC(=O)c3ccnn3C

Canonical_SMILES COc1ccc(c(c1)c1ccc(nc1N)NC(=O)c1ccnn1C)Cl

InChI 1/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)/f/h22H,19H2

InChI_3D 1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)

AuxInfo 1/1/N:16,17,2,1,3,4,5,7,6,10,8,9,11,12,13,14,15,25,21,18,19,22,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s6s8;s2d6;s3d9;d5;s4;d8;s12;;;d7;d13s14;s12s16s18;s14;s13s15;d15;s10s17;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s21;s21;s22;/rC:;4.1213,-1.377,0;3.2515,-1.8809,0;-.8675,.4975,0;-4.3803,1.5839,0;3.2515,.1242,0;-5.0505,2.326,0;.8675,.4975,0;2.3818,-.3797,0;4.1169,-.377,0;2.3774,-1.3848,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-2.8322,3.6621,0;4.9807,1.1243,0;-4.5569,3.1961,0;0,2.0104,0;-3.5735,2.9909,0;1.735,2.0001,0;-1.735,2.0001,0;-2.5966,.4976,0;4.9822,.1243,0;1.5121,-1.8861,0;0,-.5,0;4.555,-1.6258,0;3.2538,-2.3809,0;-1.3001,.2469,0;-4.4828,1.0945,0;3.2515,.6242,0;-5.5475,2.2714,0;-3.1678,4.0328,0;-2.4966,3.2915,0;-2.4615,3.9977,0;4.4807,1.1235,0;5.4807,1.125,0;4.9799,1.6243,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates DB12468

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.sdf

Formula	C₁₇H₁₆ClN₅O₂
MW	357.8
InChIKey	ZRJGMDIPCQOGNI-WAVQYLLINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.6328
PSA	95.06
MR	96.8406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.80616
PM7_Total_Energy_ev	-4091.3347
PM7_Electronic_Energy_ev	-29768.60947
PM7_Dipole_Debye	4.18409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	361.26
PM7_COSMO_Volue_cubic_ang	398.08
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.805222371967655
OPENEYE_Name	~{N}-[6-amino-5-(2-chloro-5-methoxy-phenyl)-2-pyridyl]-2-methyl-pyrazole-3-carboxamide
SMILES	c1cc(nc(c1c2cc(ccc2Cl)OC)N)NC(=O)c3ccnn3C
Canonical_SMILES	COc1ccc(c(c1)c1ccc(nc1N)NC(=O)c1ccnn1C)Cl
InChI	1/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)/f/h22H,19H2
InChI_3D	1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)
AuxInfo	1/1/N:16,17,2,1,3,4,5,7,6,10,8,9,11,12,13,14,15,25,21,18,19,22,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1;s6s8;s2d6;s3d9;d5;s4;d8;s12;;;d7;d13s14;s12s16s18;s14;s13s15;d15;s10s17;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s21;s21;s22;/rC:;4.1213,-1.377,0;3.2515,-1.8809,0;-.8675,.4975,0;-4.3803,1.5839,0;3.2515,.1242,0;-5.0505,2.326,0;.8675,.4975,0;2.3818,-.3797,0;4.1169,-.377,0;2.3774,-1.3848,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-2.8322,3.6621,0;4.9807,1.1243,0;-4.5569,3.1961,0;0,2.0104,0;-3.5735,2.9909,0;1.735,2.0001,0;-1.735,2.0001,0;-2.5966,.4976,0;4.9822,.1243,0;1.5121,-1.8861,0;0,-.5,0;4.555,-1.6258,0;3.2538,-2.3809,0;-1.3001,.2469,0;-4.4828,1.0945,0;3.2515,.6242,0;-5.5475,2.2714,0;-3.1678,4.0328,0;-2.4966,3.2915,0;-2.4615,3.9977,0;4.4807,1.1235,0;5.4807,1.125,0;4.9799,1.6243,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	DB12468
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12468.sdf