CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189799 (2531923)

Formula C₂₅H₂₂F₃N₃O

MW 437.47

InChIKey SDXHHGXXWKNKOD-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 6.6286

PSA 44.37

MR 122.844

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.54497

PM7_Total_Energy_ev -5617.45982

PM7_Electronic_Energy_ev -45606.20693

PM7_Dipole_Debye 5.2676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 427.35

PM7_COSMO_Volue_cubic_ang 507.6

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 3.1012493177786875

OPENEYE_Name ~{N}'-ethyl-4-[[2-(trifluoromethyl)benzo[b][1]benzazepin-11-yl]methyl]benzohydrazide

SMILES c1ccc2c(c1)C=Cc3ccc(cc3N2Cc4ccc(cc4)C(=O)NNCC)C(F)(F)F

Canonical_SMILES CCNNC(=O)c1ccc(cc1)CN1c2ccccc2C=Cc2c1cc(cc2)C(F)(F)F

InChI 1/C25H22F3N3O/c1-2-29-30-24(32)20-9-7-17(8-10-20)16-31-22-6-4-3-5-18(22)11-12-19-13-14-21(15-23(19)31)25(26,27)28/h3-15,29H,2,16H2,1H3,(H,30,32)/f/h30H

InChI_3D 1S/C25H22F3N3O/c1-2-29-30-24(32)20-9-7-17(8-10-20)16-31-22-6-4-3-5-18(22)11-12-19-13-14-21(15-23(19)31)25(26,27)28/h3-15,29H,2,16H2,1H3,(H,30,32)

AuxInfo 1/1/N:22,24,1,2,3,10,8,9,5,6,19,20,4,7,11,23,15,12,13,14,16,17,18,21,25,30,31,32,28,27,26,29/E:(7,8)(9,10)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;;d3;s4;s5d6;s8d9;s7d11;d10s12;s11d13;s12;s13d19;s14;;s15;s22;s16;s17s18s23;s21;s24s27;d21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.9925,-4.5321,0;3.7275,-4.5245,0;5.6612,.0428,0;1.9881,-3.5269,0;3.7231,-3.5193,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;2.8622,-5.0258,0;2.8534,-3.0154,0;5.451,-.9405,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8666,-6.0258,0;5.4756,-8.5143,0;2.849,-2.0154,0;4.6074,-8.0181,0;6.1924,-1.6115,0;2.8446,-1.0154,0;3.7348,-6.5219,0;3.7392,-7.5219,0;2.0028,-6.5295,0;6.8635,-.8701,0;5.5214,-2.353,0;6.9338,-2.2826,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.561,-4.7846,0;4.1612,-4.7732,0;6.1371,.1963,0;1.5533,-3.2801,0;4.1557,-3.2687,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;5.7237,-8.0802,0;5.2275,-8.9484,0;5.9097,-8.7624,0;2.349,-2.0176,0;3.349,-2.0132,0;4.3593,-8.4522,0;4.8555,-7.584,0;4.1667,-6.2701,0;3.3073,-7.7738,0;

Duplicates CHEMBL5189799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.sdf

Formula	C₂₅H₂₂F₃N₃O
MW	437.47
InChIKey	SDXHHGXXWKNKOD-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	6.6286
PSA	44.37
MR	122.844
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.54497
PM7_Total_Energy_ev	-5617.45982
PM7_Electronic_Energy_ev	-45606.20693
PM7_Dipole_Debye	5.2676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	427.35
PM7_COSMO_Volue_cubic_ang	507.6
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	3.1012493177786875
OPENEYE_Name	~{N}'-ethyl-4-[[2-(trifluoromethyl)benzo[b][1]benzazepin-11-yl]methyl]benzohydrazide
SMILES	c1ccc2c(c1)C=Cc3ccc(cc3N2Cc4ccc(cc4)C(=O)NNCC)C(F)(F)F
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)CN1c2ccccc2C=Cc2c1cc(cc2)C(F)(F)F
InChI	1/C25H22F3N3O/c1-2-29-30-24(32)20-9-7-17(8-10-20)16-31-22-6-4-3-5-18(22)11-12-19-13-14-21(15-23(19)31)25(26,27)28/h3-15,29H,2,16H2,1H3,(H,30,32)/f/h30H
InChI_3D	1S/C25H22F3N3O/c1-2-29-30-24(32)20-9-7-17(8-10-20)16-31-22-6-4-3-5-18(22)11-12-19-13-14-21(15-23(19)31)25(26,27)28/h3-15,29H,2,16H2,1H3,(H,30,32)
AuxInfo	1/1/N:22,24,1,2,3,10,8,9,5,6,19,20,4,7,11,23,15,12,13,14,16,17,18,21,25,30,31,32,28,27,26,29/E:(7,8)(9,10)(26,27,28)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;;d3;s4;s5d6;s8d9;s7d11;d10s12;s11d13;s12;s13d19;s14;;s15;s22;s16;s17s18s23;s21;s24s27;d21;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.9925,-4.5321,0;3.7275,-4.5245,0;5.6612,.0428,0;1.9881,-3.5269,0;3.7231,-3.5193,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;2.8622,-5.0258,0;2.8534,-3.0154,0;5.451,-.9405,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8666,-6.0258,0;5.4756,-8.5143,0;2.849,-2.0154,0;4.6074,-8.0181,0;6.1924,-1.6115,0;2.8446,-1.0154,0;3.7348,-6.5219,0;3.7392,-7.5219,0;2.0028,-6.5295,0;6.8635,-.8701,0;5.5214,-2.353,0;6.9338,-2.2826,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.561,-4.7846,0;4.1612,-4.7732,0;6.1371,.1963,0;1.5533,-3.2801,0;4.1557,-3.2687,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;5.7237,-8.0802,0;5.2275,-8.9484,0;5.9097,-8.7624,0;2.349,-2.0176,0;3.349,-2.0132,0;4.3593,-8.4522,0;4.8555,-7.584,0;4.1667,-6.2701,0;3.3073,-7.7738,0;
Duplicates	CHEMBL5189799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189799.sdf