CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12301 (10053)

Formula C₁₇H₁₁ClF₃N₅O₃

MW 425.76

InChIKey ZIAOVIPSKUPPQW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.65458

PSA 105.7

MR 95.3617

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.46509

PM7_Total_Energy_ev -5715.56837

PM7_Electronic_Energy_ev -42197.55245

PM7_Dipole_Debye 5.55361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 363.97

PM7_COSMO_Volue_cubic_ang 440.42

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.6855

PM7_Electronigativity_ev 5.6855

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 4.020011223728392

OPENEYE_Name 3-chloro-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)

AuxInfo 1/1/N:15,8,9,3,2,4,1,16,5,7,6,10,13,11,12,14,17,29,26,27,28,18,19,20,22,21,23,24,25/E:(19,20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHH/rB:;;;s1d2s3;s2d4;d3s4;;d8;s8;d10;s11;;;;s13;s10;t1;d13;s14s19;s9s12s16;s13s14s15;d12;d14;s6s11;s17;s17;s17;s7;s2;s3;s4;s8;s9;s15;s15;s15;s16;s16;s20;/rC:5.8484,.3602,0;4.1157,.369,0;4.9875,1.8692,0;3.2525,1.8742,0;4.9846,.864,0;3.2496,.869,0;4.1215,2.3794,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.7123,-.1435,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;4.1244,3.3794,0;4.1142,-.131,0;5.422,2.1167,0;2.8195,2.1242,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates DB12301

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.sdf

Formula	C₁₇H₁₁ClF₃N₅O₃
MW	425.76
InChIKey	ZIAOVIPSKUPPQW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.65458
PSA	105.7
MR	95.3617
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.46509
PM7_Total_Energy_ev	-5715.56837
PM7_Electronic_Energy_ev	-42197.55245
PM7_Dipole_Debye	5.55361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	363.97
PM7_COSMO_Volue_cubic_ang	440.42
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.6855
PM7_Electronigativity_ev	5.6855
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	4.020011223728392
OPENEYE_Name	3-chloro-5-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2c(ccn(c2=O)Cc3n[nH]c(=O)n3C)C(F)(F)F
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
AuxInfo	1/1/N:15,8,9,3,2,4,1,16,5,7,6,10,13,11,12,14,17,29,26,27,28,18,19,20,22,21,23,24,25/E:(19,20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHH/rB:;;;s1d2s3;s2d4;d3s4;;d8;s8;d10;s11;;;;s13;s10;t1;d13;s14s19;s9s12s16;s13s14s15;d12;d14;s6s11;s17;s17;s17;s7;s2;s3;s4;s8;s9;s15;s15;s15;s16;s16;s20;/rC:5.8484,.3602,0;4.1157,.369,0;4.9875,1.8692,0;3.2525,1.8742,0;4.9846,.864,0;3.2496,.869,0;4.1215,2.3794,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;6.7123,-.1435,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;4.1244,3.3794,0;4.1142,-.131,0;5.422,2.1167,0;2.8195,2.1242,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	DB12301
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12301.sdf