CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195872_t0 (2538614)

Formula C₁₉H₁₂F₃N₅O₃

MW 415.34

InChIKey CZSPHGXFNDQNQQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.40648

PSA 120.37

MR 98.0057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.88233

PM7_Total_Energy_ev -5704.95668

PM7_Electronic_Energy_ev -39961.71429

PM7_Dipole_Debye 10.06336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -2.147

PM7_COSMO_Area_square_ang 399.47

PM7_COSMO_Volue_cubic_ang 446.28

PM7_Electron_Affinity_ev 2.147

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -6.073

PM7_Electronigativity_ev 6.073

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 4.697061767702496

OPENEYE_Name ~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4-nitro-benzamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C19H12F3N5O3/c20-19(21,22)17-9-16(6-3-13(17)10-23)26-8-7-14(25-26)11-24-18(28)12-1-4-15(5-2-12)27(29)30/h1-9H,11H2,(H,24,28)/f/h24H

InChI_3D 1S/C19H13F3N5O3/c20-19(21,22)17-9-16(6-3-13(17)10-23)26-8-7-14(25-26)11-24-18(28)12-1-4-15(5-2-12)27(29)30/h1-9H,11H2,(H,24,28)(H,29,30)

AuxInfo 1/1/N:3,4,2,6,7,5,8,10,9,1,18,12,11,16,15,14,13,17,19,28,29,30,20,23,21,22,24,26,25,27/E:(1,2)(4,5)(20,21,22)(29,30)/F:m/E:m/CRV:27.5/rA:42nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s13;t1;d16;s10s14s21;s17s18;s15;s24;d17;d24;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7664,2.1373,0;-7.5092,1.4679,0;-2.7434,-.0784,0;-6.9747,3.1154,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;

Duplicates CHEMBL5195872_t0;CHEMBL5195872_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.sdf

Formula	C₁₉H₁₂F₃N₅O₃
MW	415.34
InChIKey	CZSPHGXFNDQNQQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.40648
PSA	120.37
MR	98.0057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.88233
PM7_Total_Energy_ev	-5704.95668
PM7_Electronic_Energy_ev	-39961.71429
PM7_Dipole_Debye	10.06336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-2.147
PM7_COSMO_Area_square_ang	399.47
PM7_COSMO_Volue_cubic_ang	446.28
PM7_Electron_Affinity_ev	2.147
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-6.073
PM7_Electronigativity_ev	6.073
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	4.697061767702496
OPENEYE_Name	~{N}-[[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4-nitro-benzamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)CNC(=O)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)CNC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C19H12F3N5O3/c20-19(21,22)17-9-16(6-3-13(17)10-23)26-8-7-14(25-26)11-24-18(28)12-1-4-15(5-2-12)27(29)30/h1-9H,11H2,(H,24,28)/f/h24H
InChI_3D	1S/C19H13F3N5O3/c20-19(21,22)17-9-16(6-3-13(17)10-23)26-8-7-14(25-26)11-24-18(28)12-1-4-15(5-2-12)27(29)30/h1-9H,11H2,(H,24,28)(H,29,30)
AuxInfo	1/1/N:3,4,2,6,7,5,8,10,9,1,18,12,11,16,15,14,13,17,19,28,29,30,20,23,21,22,24,26,25,27/E:(1,2)(4,5)(20,21,22)(29,30)/F:m/E:m/CRV:27.5/rA:42nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s1s2;s3d4;s9d11;s5d9;s6d7;s8;s12;s16;s13;t1;d16;s10s14s21;s17s18;s15;s24;d17;d24;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.0148,.5903,0;-5.6,.8469,0;-5.0645,2.4972,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;-3.9029,1.2082,0;3.4374,2.5504,0;2.2648,1.2595,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.2089,1.5691,0;-6.7664,2.1373,0;-7.5092,1.4679,0;-2.7434,-.0784,0;-6.9747,3.1154,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;-4.539,.0477,0;-3.7365,2.5211,0;2.9116,.101,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.313,2.0581,0;
Duplicates	CHEMBL5195872_t0;CHEMBL5195872_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195872_t0.sdf