CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189660_p0 (2531757)

Formula C₂₄H₂₇F₂N₅O

MW 439.51

InChIKey DBIFGKHMMHZGAL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.0681

PSA 63.05

MR 122.871

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.23144

PM7_Total_Energy_ev -5468.31608

PM7_Electronic_Energy_ev -49728.69549

PM7_Dipole_Debye 7.91578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 408.15

PM7_COSMO_Volue_cubic_ang 538.74

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.9147299129989763

OPENEYE_Name (1~{S},3~{S},4~{R})-~{N}-(2-benzyl-1,2,4-triazol-3-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide

SMILES c1ccc(cc1)Cn2c(ncn2)NC(=O)C3CN(CC3c4ccc(cc4F)F)C(C)(C)C

Canonical_SMILES O=C([C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C)Nc1ncnn1Cc1ccccc1

InChI 1/C24H27F2N5O/c1-24(2,3)30-13-19(18-10-9-17(25)11-21(18)26)20(14-30)22(32)29-23-27-15-28-31(23)12-16-7-5-4-6-8-16/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,28,29,32)/f/h29H

InChI_3D 1S/C24H27F2N5O/c1-24(2,3)30-13-19(18-10-9-17(25)11-21(18)26)20(14-30)22(32)29-23-27-15-28-31(23)12-16-7-5-4-6-8-16/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,28,29,32)/t19-,20+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,7,4,8,23,16,17,9,11,12,10,18,19,13,15,14,24,31,32,25,26,29,28,27,30/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s7d8;s8d10;;;;;s10s16;s15s17s18;;;;s11;s20s21s22;s9d14;d9;s14s23s26;s16s17s24;s14s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:-.5068,5.553,0;.3614,5.0568,0;-1.3736,5.0542,0;-5.9378,.6081,0;.363,4.0516,0;-1.372,4.049,0;-6.9325,.7114,0;-7.1166,-1.014,0;;-5.5305,-.3108,0;-.5038,3.5426,0;-7.524,-.095,0;-6.1178,-1.1265,0;-1.308,.9518,0;-3.0021,.591,0;-3.9955,-1.4699,0;-2.3845,-1.3012,0;-3.7898,-.4914,0;-2.7937,-.3871,0;-2.9258,-3.9629,0;-4.0232,-3.0708,0;-2.0337,-2.8655,0;-.5022,2.5426,0;-3.0285,-2.9681,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.1311,-1.9734,0;-2.2592,1.2604,0;-3.9532,.8996,0;-8.5182,.0125,0;-5.7125,-2.0407,0;-.5076,6.053,0;.7937,5.3081,0;-1.8066,5.3041,0;-5.6439,1.0126,0;.7971,3.8036,0;-1.8054,3.7996,0;-7.1352,1.1685,0;-7.4123,-1.4171,0;.2934,-.4049,0;-4.4711,-1.3155,0;-4.1997,-1.9263,0;-2.0904,-1.7055,0;-1.9518,-1.0506,0;-3.79,.0086,0;-2.3184,-.232,0;-2.4285,-3.9116,0;-3.4232,-4.0142,0;-2.8745,-4.4602,0;-3.9719,-3.5681,0;-4.0745,-2.5734,0;-4.5205,-3.1221,0;-1.9824,-3.3629,0;-2.085,-2.3682,0;-1.5364,-2.8142,0;-.0022,2.5434,0;-1.0022,2.5418,0;-2.3633,1.7495,0;

Duplicates CHEMBL5189660_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.sdf

Formula	C₂₄H₂₇F₂N₅O
MW	439.51
InChIKey	DBIFGKHMMHZGAL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.0681
PSA	63.05
MR	122.871
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.23144
PM7_Total_Energy_ev	-5468.31608
PM7_Electronic_Energy_ev	-49728.69549
PM7_Dipole_Debye	7.91578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	408.15
PM7_COSMO_Volue_cubic_ang	538.74
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.9147299129989763
OPENEYE_Name	(1~{S},3~{S},4~{R})-~{N}-(2-benzyl-1,2,4-triazol-3-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)Cn2c(ncn2)NC(=O)C3CN(CC3c4ccc(cc4F)F)C(C)(C)C
Canonical_SMILES	O=C([C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C)Nc1ncnn1Cc1ccccc1
InChI	1/C24H27F2N5O/c1-24(2,3)30-13-19(18-10-9-17(25)11-21(18)26)20(14-30)22(32)29-23-27-15-28-31(23)12-16-7-5-4-6-8-16/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,28,29,32)/f/h29H
InChI_3D	1S/C24H27F2N5O/c1-24(2,3)30-13-19(18-10-9-17(25)11-21(18)26)20(14-30)22(32)29-23-27-15-28-31(23)12-16-7-5-4-6-8-16/h4-11,15,19-20H,12-14H2,1-3H3,(H,27,28,29,32)/t19-,20+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,7,4,8,23,16,17,9,11,12,10,18,19,13,15,14,24,31,32,25,26,29,28,27,30/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;s7d8;s8d10;;;;;s10s16;s15s17s18;;;;s11;s20s21s22;s9d14;d9;s14s23s26;s16s17s24;s14s15;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:-.5068,5.553,0;.3614,5.0568,0;-1.3736,5.0542,0;-5.9378,.6081,0;.363,4.0516,0;-1.372,4.049,0;-6.9325,.7114,0;-7.1166,-1.014,0;;-5.5305,-.3108,0;-.5038,3.5426,0;-7.524,-.095,0;-6.1178,-1.1265,0;-1.308,.9518,0;-3.0021,.591,0;-3.9955,-1.4699,0;-2.3845,-1.3012,0;-3.7898,-.4914,0;-2.7937,-.3871,0;-2.9258,-3.9629,0;-4.0232,-3.0708,0;-2.0337,-2.8655,0;-.5022,2.5426,0;-3.0285,-2.9681,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.1311,-1.9734,0;-2.2592,1.2604,0;-3.9532,.8996,0;-8.5182,.0125,0;-5.7125,-2.0407,0;-.5076,6.053,0;.7937,5.3081,0;-1.8066,5.3041,0;-5.6439,1.0126,0;.7971,3.8036,0;-1.8054,3.7996,0;-7.1352,1.1685,0;-7.4123,-1.4171,0;.2934,-.4049,0;-4.4711,-1.3155,0;-4.1997,-1.9263,0;-2.0904,-1.7055,0;-1.9518,-1.0506,0;-3.79,.0086,0;-2.3184,-.232,0;-2.4285,-3.9116,0;-3.4232,-4.0142,0;-2.8745,-4.4602,0;-3.9719,-3.5681,0;-4.0745,-2.5734,0;-4.5205,-3.1221,0;-1.9824,-3.3629,0;-2.085,-2.3682,0;-1.5364,-2.8142,0;-.0022,2.5434,0;-1.0022,2.5418,0;-2.3633,1.7495,0;
Duplicates	CHEMBL5189660_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p0.sdf