CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189660_p7 (2531758)

Formula C₂₄H₂₈F₂N₅O

MW 440.52

InChIKey DBIFGKHMMHZGAL-VUIUXLNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.2823

PSA 64.25

MR 123.833

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.82601

PM7_Total_Energy_ev -5475.76588

PM7_Electronic_Energy_ev -50050.14752

PM7_Dipole_Debye 12.22312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.005

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 416.5

PM7_COSMO_Volue_cubic_ang 535.73

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 12.005

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -7.7825

PM7_Electronigativity_ev 7.7825

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 7.171972320899941

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

SMILES c1ccc(cc1)Cn2c(ncn2)NC(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C

Canonical_SMILES O=C([C@@H]1C[N@H+](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)/p+1/fC24H28F2N5O/h29-30H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.5068,5.553,0;.3614,5.0568,0;-1.3736,5.0542,0;-4.2183,3.1714,0;.363,4.0516,0;-1.372,4.049,0;-3.6302,3.9803,0;-5.0307,5.0047,0;;-5.2177,3.2798,0;-.5038,3.5426,0;-4.0313,4.8963,0;-5.6289,4.197,0;-1.308,.9518,0;-3.7154,.8225,0;-6.9889,1.1942,0;-5.5871,.3826,0;-6.2467,1.8643,0;-5.38,1.3626,0;-9.2045,-.5626,0;-7.9466,-1.2089,0;-8.5582,.6953,0;-.5022,2.5426,0;-8.2524,-.2568,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.5862,.2784,0;-2.9726,1.4919,0;-3.5071,-.1556,0;-3.4397,5.7026,0;-6.6231,4.3047,0;-.5076,6.053,0;.7937,5.3081,0;-1.8066,5.3041,0;-4.0158,2.7143,0;.7971,3.8036,0;-1.8054,3.7996,0;-3.1331,3.9264,0;-5.2312,5.4627,0;.2934,-.4049,0;-7.2825,1.5989,0;-7.4225,.9453,0;-5.5871,-.1174,0;-5.0898,.3306,0;-6.6185,2.1987,0;-5.1765,1.8192,0;-9.3574,-.0865,0;-9.0516,-1.0386,0;-9.6805,-.7155,0;-8.4226,-1.3618,0;-7.4705,-1.0559,0;-7.7937,-1.6849,0;-8.0822,.8482,0;-9.0342,.5424,0;-8.7111,1.1714,0;-.0022,2.5434,0;-1.0022,2.5418,0;-3.0767,1.9809,0;-6.4833,-.2109,0;

Duplicates CHEMBL5189660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.sdf

Formula	C₂₄H₂₈F₂N₅O
MW	440.52
InChIKey	DBIFGKHMMHZGAL-VUIUXLNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.2823
PSA	64.25
MR	123.833
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.82601
PM7_Total_Energy_ev	-5475.76588
PM7_Electronic_Energy_ev	-50050.14752
PM7_Dipole_Debye	12.22312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.005
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	416.5
PM7_COSMO_Volue_cubic_ang	535.73
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	12.005
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-7.7825
PM7_Electronigativity_ev	7.7825
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	7.171972320899941
OPENEYE_Name	(1~{S},3~{S},4~{R})-~{N}-(2-benzyl-1,2,4-triazol-3-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)Cn2c(ncn2)NC(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C
Canonical_SMILES	O=C([C@@H]1C[N@H+](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)/p+1/fC24H28F2N5O/h29-30H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.5068,5.553,0;.3614,5.0568,0;-1.3736,5.0542,0;-4.2183,3.1714,0;.363,4.0516,0;-1.372,4.049,0;-3.6302,3.9803,0;-5.0307,5.0047,0;;-5.2177,3.2798,0;-.5038,3.5426,0;-4.0313,4.8963,0;-5.6289,4.197,0;-1.308,.9518,0;-3.7154,.8225,0;-6.9889,1.1942,0;-5.5871,.3826,0;-6.2467,1.8643,0;-5.38,1.3626,0;-9.2045,-.5626,0;-7.9466,-1.2089,0;-8.5582,.6953,0;-.5022,2.5426,0;-8.2524,-.2568,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.5862,.2784,0;-2.9726,1.4919,0;-3.5071,-.1556,0;-3.4397,5.7026,0;-6.6231,4.3047,0;-.5076,6.053,0;.7937,5.3081,0;-1.8066,5.3041,0;-4.0158,2.7143,0;.7971,3.8036,0;-1.8054,3.7996,0;-3.1331,3.9264,0;-5.2312,5.4627,0;.2934,-.4049,0;-7.2825,1.5989,0;-7.4225,.9453,0;-5.5871,-.1174,0;-5.0898,.3306,0;-6.6185,2.1987,0;-5.1765,1.8192,0;-9.3574,-.0865,0;-9.0516,-1.0386,0;-9.6805,-.7155,0;-8.4226,-1.3618,0;-7.4705,-1.0559,0;-7.7937,-1.6849,0;-8.0822,.8482,0;-9.0342,.5424,0;-8.7111,1.1714,0;-.0022,2.5434,0;-1.0022,2.5418,0;-3.0767,1.9809,0;-6.4833,-.2109,0;
Duplicates	CHEMBL5189660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189660_p7.sdf