CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11466 (9214)

Formula C₂₀H₂₀ClN₃O₃

MW 385.85

InChIKey XYKWNRUXCOIMFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.9815

PSA 67.59

MR 103.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.62318

PM7_Total_Energy_ev -4435.09709

PM7_Electronic_Energy_ev -33938.8555

PM7_Dipole_Debye 3.56271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 406.22

PM7_COSMO_Volue_cubic_ang 450.33

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.778753134796238

OPENEYE_Name 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-~{N}-hydroxy-~{N}-methyl-propanamide

SMILES c1cc(ccc1c2cc(nn2c3ccc(cc3)OC)CCC(=O)N(C)O)Cl

Canonical_SMILES COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)N(O)C

InChI 1/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

InChI_3D 1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,7,8,19,3,4,5,6,20,9,10,13,15,11,12,14,16,27,21,23,22,24,25,26/E:(3,4)(5,6)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;;s15;s16s19;d15;s11s14s21;s16s17;d16;s23;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;3.0051,.5871,0;2.4712,2.238,0;3.9615,.8964,0;3.4277,2.5473,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;2.2648,1.2595,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-3.1601,1.8777,0;-3.6946,.2302,0;5.8714,1.5156,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;-3.9029,1.2082,0;-3.3684,2.8557,0;-4.8541,1.5169,0;5.1291,2.1857,0;3.7949,-3.8546,0;3.226,-.854,0;1.1205,-2.3799,0;2.8997,.0984,0;2.0996,2.5725,0;4.3316,.5602,0;3.5309,3.0365,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.2944,-.4041,0;-3.2056,.3343,0;-4.1836,.126,0;-3.5904,-.2589,0;5.5363,1.1445,0;6.2425,1.1805,0;6.2064,1.8867,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-5.2255,1.1821,0;

Duplicates DB11466

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.sdf

Formula	C₂₀H₂₀ClN₃O₃
MW	385.85
InChIKey	XYKWNRUXCOIMFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.9815
PSA	67.59
MR	103.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.62318
PM7_Total_Energy_ev	-4435.09709
PM7_Electronic_Energy_ev	-33938.8555
PM7_Dipole_Debye	3.56271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	406.22
PM7_COSMO_Volue_cubic_ang	450.33
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.778753134796238
OPENEYE_Name	3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-~{N}-hydroxy-~{N}-methyl-propanamide
SMILES	c1cc(ccc1c2cc(nn2c3ccc(cc3)OC)CCC(=O)N(C)O)Cl
Canonical_SMILES	COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)CCC(=O)N(O)C
InChI	1/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3
InChI_3D	1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,7,8,19,3,4,5,6,20,9,10,13,15,11,12,14,16,27,21,23,22,24,25,26/E:(3,4)(5,6)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;;s15;s16s19;d15;s11s14s21;s16s17;d16;s23;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;3.0051,.5871,0;2.4712,2.238,0;3.9615,.8964,0;3.4277,2.5473,0;3.6126,-2.1247,0;2.2078,-3.1429,0;;2.0284,-1.417,0;2.2648,1.2595,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.0015,0,0;-.3065,.9518,0;-3.1601,1.8777,0;-3.6946,.2302,0;5.8714,1.5156,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;-3.9029,1.2082,0;-3.3684,2.8557,0;-4.8541,1.5169,0;5.1291,2.1857,0;3.7949,-3.8546,0;3.226,-.854,0;1.1205,-2.3799,0;2.8997,.0984,0;2.0996,2.5725,0;4.3316,.5602,0;3.5309,3.0365,0;4.1098,-2.0716,0;2.0025,-3.5988,0;-.2944,-.4041,0;-3.2056,.3343,0;-4.1836,.126,0;-3.5904,-.2589,0;5.5363,1.1445,0;6.2425,1.1805,0;6.2064,1.8867,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-5.2255,1.1821,0;
Duplicates	DB11466
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11466.sdf