CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185108_t0 (2526869)

Formula C₁₇H₁₁F₄N₅O₃

MW 409.31

InChIKey VMNMLROOGKPMCT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

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 1.77

logP 4.0022

PSA 109.47

MR 92.3602

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.85057

PM7_Total_Energy_ev -5911.92107

PM7_Electronic_Energy_ev -40750.06366

PM7_Dipole_Debye 8.52946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -2.396

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 422

PM7_Electron_Affinity_ev 2.396

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.924

PM7_Electronigativity_ev 5.924

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 4.973607709750567

OPENEYE_Name ~{N}-(6-fluoro-3-pyridyl)-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide

SMILES c1cc(c(cc1n2ccc(n2)CC(=O)Nc3ccc(nc3)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(nc1)F

InChI 1/C17H11F4N5O3/c18-15-4-1-11(9-22-15)23-16(27)7-10-5-6-25(24-10)12-2-3-14(26(28)29)13(8-12)17(19,20)21/h1-6,8-9H,7H2,(H,23,27)/f/h23H

InChI_3D 1S/C17H12F4N5O3/c18-15-4-1-11(9-22-15)23-16(27)7-10-5-6-25(24-10)12-2-3-14(26(28)29)13(8-12)17(19,20)21/h1-6,8-9H,7H2,(H,23,27)(H,28,29)

AuxInfo 1/1/N:2,1,3,4,5,8,16,6,7,13,11,10,9,12,14,15,17,26,27,28,29,18,21,19,20,22,24,23,25/E:(19,20,21)(28,29)/F:m/E:m/CRV:26.5/rA:40nCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFHHHHHHHHHHH/rB:;d1;d2;;;;d5;s6;s1d6;s2d7;s3d9;s5;s4;;s13s15;s9;s7d14;d13;s8s10s19;s11s15;s12;s22;d15;d22;s14;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;/rC:7.3159,.1675,0;;8.3159,.2693,0;-.8675,.4975,0;4.4302,-1.5024,0;7.4916,-1.5586,0;.8675,1.5027,0;5.4094,-1.7125,0;8.4916,-1.4568,0;6.9088,-.746,0;.8675,.4975,0;8.9088,-.5423,0;4.3301,-.5075,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;9.5114,-2.879,0;0,2.0104,0;5.2434,-.0992,0;5.9139,-.8472,0;1.7328,-.0038,0;9.9037,-.4411,0;10.3134,.4711,0;2.601,1.495,0;10.4888,-1.252,0;-1.735,2.0001,0;10.3241,-2.2962,0;8.6988,-3.4617,0;10.0942,-3.6916,0;7.0227,.5725,0;0,-.5,0;8.5194,.726,0;-1.3001,.2469,0;4.0576,-1.8358,0;7.2861,-2.0144,0;1.3012,1.7514,0;5.6114,-2.1699,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5185108_t0;CHEMBL5185108_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.sdf

Formula	C₁₇H₁₁F₄N₅O₃
MW	409.31
InChIKey	VMNMLROOGKPMCT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
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	1.77
logP	4.0022
PSA	109.47
MR	92.3602
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.85057
PM7_Total_Energy_ev	-5911.92107
PM7_Electronic_Energy_ev	-40750.06366
PM7_Dipole_Debye	8.52946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-2.396
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	422
PM7_Electron_Affinity_ev	2.396
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.924
PM7_Electronigativity_ev	5.924
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	4.973607709750567
OPENEYE_Name	~{N}-(6-fluoro-3-pyridyl)-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
SMILES	c1cc(c(cc1n2ccc(n2)CC(=O)Nc3ccc(nc3)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(nc1)F
InChI	1/C17H11F4N5O3/c18-15-4-1-11(9-22-15)23-16(27)7-10-5-6-25(24-10)12-2-3-14(26(28)29)13(8-12)17(19,20)21/h1-6,8-9H,7H2,(H,23,27)/f/h23H
InChI_3D	1S/C17H12F4N5O3/c18-15-4-1-11(9-22-15)23-16(27)7-10-5-6-25(24-10)12-2-3-14(26(28)29)13(8-12)17(19,20)21/h1-6,8-9H,7H2,(H,23,27)(H,28,29)
AuxInfo	1/1/N:2,1,3,4,5,8,16,6,7,13,11,10,9,12,14,15,17,26,27,28,29,18,21,19,20,22,24,23,25/E:(19,20,21)(28,29)/F:m/E:m/CRV:26.5/rA:40nCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFHHHHHHHHHHH/rB:;d1;d2;;;;d5;s6;s1d6;s2d7;s3d9;s5;s4;;s13s15;s9;s7d14;d13;s8s10s19;s11s15;s12;s22;d15;d22;s14;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;/rC:7.3159,.1675,0;;8.3159,.2693,0;-.8675,.4975,0;4.4302,-1.5024,0;7.4916,-1.5586,0;.8675,1.5027,0;5.4094,-1.7125,0;8.4916,-1.4568,0;6.9088,-.746,0;.8675,.4975,0;8.9088,-.5423,0;4.3301,-.5075,0;-.8675,1.5027,0;2.5995,.495,0;3.4648,-.0063,0;9.5114,-2.879,0;0,2.0104,0;5.2434,-.0992,0;5.9139,-.8472,0;1.7328,-.0038,0;9.9037,-.4411,0;10.3134,.4711,0;2.601,1.495,0;10.4888,-1.252,0;-1.735,2.0001,0;10.3241,-2.2962,0;8.6988,-3.4617,0;10.0942,-3.6916,0;7.0227,.5725,0;0,-.5,0;8.5194,.726,0;-1.3001,.2469,0;4.0576,-1.8358,0;7.2861,-2.0144,0;1.3012,1.7514,0;5.6114,-2.1699,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5185108_t0;CHEMBL5185108_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185108_t0.sdf