CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185396_t0 (2527180)

Formula C₁₈H₁₂F₄N₄O₃

MW 408.32

InChIKey OZYRVQIUOVJZBA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 4.6072

PSA 96.58

MR 94.5652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.88386

PM7_Total_Energy_ev -5862.37995

PM7_Electronic_Energy_ev -40606.07295

PM7_Dipole_Debye 7.00176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -2.322

PM7_COSMO_Area_square_ang 377.21

PM7_COSMO_Volue_cubic_ang 428.22

PM7_Electron_Affinity_ev 2.322

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -5.7

PM7_Electronigativity_ev 5.7

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 4.809058614564831

OPENEYE_Name ~{N}-(4-fluorophenyl)-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide

SMILES c1cc(c(cc1n2ccc(n2)CC(=O)Nc3ccc(cc3)F)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O=C(Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)[N](=O)O)Nc1ccc(cc1)F

InChI 1/C18H12F4N4O3/c19-11-1-3-12(4-2-11)23-17(27)9-13-7-8-25(24-13)14-5-6-16(26(28)29)15(10-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)/f/h23H

InChI_3D 1S/C18H13F4N4O3/c19-11-1-3-12(4-2-11)23-17(27)9-13-7-8-25(24-13)14-5-6-16(26(28)29)15(10-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)(H,28,29)

AuxInfo 1/1/N:5,6,2,3,1,4,7,9,17,8,14,12,15,11,10,13,16,18,26,27,28,29,21,19,20,22,24,23,25/E:(1,2)(3,4)(20,21,22)(28,29)/F:m/E:m/CRV:26.5/rA:41nCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1d8;s2d3;s4d10;s5d6;s7;;s15s16;s10;d15;s9s11s19;s12s16;s13;s22;d16;d22;s14;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;/rC:2.4712,2.238,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.4277,2.5473,0;-5.6,.8469,0;-5.0645,2.4972,0;;3.0051,.5871,0;1.0015,0,0;3.9615,.8964,0;2.2648,1.2595,0;-3.9029,1.2082,0;4.1777,1.8781,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.2089,1.5691,0;-1.2577,1.2604,0;5.2569,-.2802,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;5.1291,2.1857,0;5.3384,3.1636,0;-2.4172,2.5471,0;5.8714,1.5156,0;-6.7664,2.1373,0;5.9293,.46,0;4.5845,-1.0204,0;5.9971,-.9526,0;2.0996,2.5725,0;-4.539,.0478,0;-3.7365,2.5211,0;3.5309,3.0365,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.8997,.0984,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;

Duplicates CHEMBL5185396_t0;CHEMBL5185396_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.sdf

Formula	C₁₈H₁₂F₄N₄O₃
MW	408.32
InChIKey	OZYRVQIUOVJZBA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	4.6072
PSA	96.58
MR	94.5652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.88386
PM7_Total_Energy_ev	-5862.37995
PM7_Electronic_Energy_ev	-40606.07295
PM7_Dipole_Debye	7.00176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-2.322
PM7_COSMO_Area_square_ang	377.21
PM7_COSMO_Volue_cubic_ang	428.22
PM7_Electron_Affinity_ev	2.322
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-5.7
PM7_Electronigativity_ev	5.7
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	4.809058614564831
OPENEYE_Name	~{N}-(4-fluorophenyl)-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
SMILES	c1cc(c(cc1n2ccc(n2)CC(=O)Nc3ccc(cc3)F)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O=C(Cc1ccn(n1)c1ccc(c(c1)C(F)(F)F)[N](=O)O)Nc1ccc(cc1)F
InChI	1/C18H12F4N4O3/c19-11-1-3-12(4-2-11)23-17(27)9-13-7-8-25(24-13)14-5-6-16(26(28)29)15(10-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)/f/h23H
InChI_3D	1S/C18H13F4N4O3/c19-11-1-3-12(4-2-11)23-17(27)9-13-7-8-25(24-13)14-5-6-16(26(28)29)15(10-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)(H,28,29)
AuxInfo	1/1/N:5,6,2,3,1,4,7,9,17,8,14,12,15,11,10,13,16,18,26,27,28,29,21,19,20,22,24,23,25/E:(1,2)(3,4)(20,21,22)(28,29)/F:m/E:m/CRV:26.5/rA:41nCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s1d8;s2d3;s4d10;s5d6;s7;;s15s16;s10;d15;s9s11s19;s12s16;s13;s22;d16;d22;s14;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s21;/rC:2.4712,2.238,0;-4.6439,.5366,0;-4.1084,2.1869,0;3.4277,2.5473,0;-5.6,.8469,0;-5.0645,2.4972,0;;3.0051,.5871,0;1.0015,0,0;3.9615,.8964,0;2.2648,1.2595,0;-3.9029,1.2082,0;4.1777,1.8781,0;-5.8152,1.8287,0;-.3065,.9518,0;-2.2089,1.5691,0;-1.2577,1.2604,0;5.2569,-.2802,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;5.1291,2.1857,0;5.3384,3.1636,0;-2.4172,2.5471,0;5.8714,1.5156,0;-6.7664,2.1373,0;5.9293,.46,0;4.5845,-1.0204,0;5.9971,-.9526,0;2.0996,2.5725,0;-4.539,.0478,0;-3.7365,2.5211,0;3.5309,3.0365,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;2.8997,.0984,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.8476,.4106,0;
Duplicates	CHEMBL5185396_t0;CHEMBL5185396_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185396_t0.sdf