CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104432_p0 (4605)

Formula C₂₁H₂₃ClFN₃O

MW 387.89

InChIKey XAJRENDYYQHIBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1268

PSA 26.79

MR 116.441

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.44155

PM7_Total_Energy_ev -4475.53817

PM7_Electronic_Energy_ev -35046.49479

PM7_Dipole_Debye 3.46354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 397.66

PM7_COSMO_Volue_cubic_ang 454.61

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.432445992123248

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoroindolin-1-yl)ethanone

SMILES c1cc2c(c(c1)F)CCN2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1cccc2F

InChI 1/C21H23ClFN3O/c22-17-6-4-16(5-7-17)14-24-10-12-25(13-11-24)15-21(27)26-9-8-18-19(23)2-1-3-20(18)26/h1-7H,8-15H2

InChI_3D 1S/C21H23ClFN3O/c22-17-6-4-16(5-7-17)14-24-10-12-25(13-11-24)15-21(27)26-9-8-18-19(23)2-1-3-20(18)26/h1-7H,8-15H2

AuxInfo 1/0/N:1,5,4,2,3,6,7,14,15,16,17,18,19,20,21,9,12,8,11,10,13,27,26,23,24,22,25/E:(4,5)(6,7)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s18s19s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,1.0058,0;9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;;10.1711,4.6786,0;10.5319,2.9815,0;1.736,-.0012,0;8.8817,3.5176,0;1.736,1.0058,0;.868,-.4978,0;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;2.3337,3.0111,0;.8675,-1.4978,0;11.8263,4.1436,0;-.4337,1.2545,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4327,-.2506,0;10.3242,5.1546,0;10.8654,2.609,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;

Duplicates CHEMBL104432_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.sdf

Formula	C₂₁H₂₃ClFN₃O
MW	387.89
InChIKey	XAJRENDYYQHIBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1268
PSA	26.79
MR	116.441
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.44155
PM7_Total_Energy_ev	-4475.53817
PM7_Electronic_Energy_ev	-35046.49479
PM7_Dipole_Debye	3.46354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	397.66
PM7_COSMO_Volue_cubic_ang	454.61
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.432445992123248
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoroindolin-1-yl)ethanone
SMILES	c1cc2c(c(c1)F)CCN2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCc2c1cccc2F
InChI	1/C21H23ClFN3O/c22-17-6-4-16(5-7-17)14-24-10-12-25(13-11-24)15-21(27)26-9-8-18-19(23)2-1-3-20(18)26/h1-7H,8-15H2
InChI_3D	1S/C21H23ClFN3O/c22-17-6-4-16(5-7-17)14-24-10-12-25(13-11-24)15-21(27)26-9-8-18-19(23)2-1-3-20(18)26/h1-7H,8-15H2
AuxInfo	1/0/N:1,5,4,2,3,6,7,14,15,16,17,18,19,20,21,9,12,8,11,10,13,27,26,23,24,22,25/E:(4,5)(6,7)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;s8;s14;;;s16;s17;s9;s13;s10s13s15;s16s17s20;s18s19s21;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,1.0058,0;9.1879,4.4696,0;9.5487,2.7725,0;.868,1.5138,0;;10.1711,4.6786,0;10.5319,2.9815,0;1.736,-.0012,0;8.8817,3.5176,0;1.736,1.0058,0;.868,-.4978,0;10.8481,3.9356,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.619,2.1499,0;6.2583,3.8468,0;5.6359,1.9409,0;5.2752,3.6378,0;7.9035,3.3097,0;3.981,2.4759,0;2.6938,1.3169,0;6.9254,3.1018,0;4.9591,2.6838,0;2.3337,3.0111,0;.8675,-1.4978,0;11.8263,4.1436,0;-.4337,1.2545,0;8.8528,4.8407,0;9.3935,2.2972,0;.868,2.0138,0;-.4327,-.2506,0;10.3242,5.1546,0;10.8654,2.609,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.1143,2.0812,0;6.6369,1.6502,0;6.0714,4.3105,0;6.6828,4.1109,0;5.8241,1.4777,0;5.2129,1.6743,0;4.7803,3.7093,0;5.2587,4.1375,0;8.0075,2.8206,0;7.7995,3.7988,0;3.877,2.965,0;4.0849,1.9868,0;
Duplicates	CHEMBL104432_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p0.sdf