CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104432_p7 (4606)

Formula C₂₁H₂₄ClFN₃O

MW 388.89

InChIKey XAJRENDYYQHIBY-VAUWYSQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.341

PSA 27.99

MR 117.404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.60126

PM7_Total_Energy_ev -4482.87553

PM7_Electronic_Energy_ev -34927.44297

PM7_Dipole_Debye 9.15023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.751

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 403.01

PM7_COSMO_Volue_cubic_ang 459.81

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 11.751

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -7.8455

PM7_Electronigativity_ev 7.8455

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 7.880152381257202

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

SMILES c1cc2c(c(c1)F)CCN2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H24ClFN3O/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0058,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;;10.9641,1.0075,0;10.1466,-.5229,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;.868,-.4978,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8398,0;2.3337,3.0111,0;.8675,-1.4978,0;11.8852,-.4681,0;-.4337,1.2545,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4327,-.2506,0;11.3878,1.2729,0;10.1616,-1.0227,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;

Duplicates CHEMBL104432_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.sdf

Formula	C₂₁H₂₄ClFN₃O
MW	388.89
InChIKey	XAJRENDYYQHIBY-VAUWYSQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.341
PSA	27.99
MR	117.404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.60126
PM7_Total_Energy_ev	-4482.87553
PM7_Electronic_Energy_ev	-34927.44297
PM7_Dipole_Debye	9.15023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.751
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	403.01
PM7_COSMO_Volue_cubic_ang	459.81
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	11.751
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-7.8455
PM7_Electronigativity_ev	7.8455
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	7.880152381257202
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(4-fluoroindolin-1-yl)ethanone
SMILES	c1cc2c(c(c1)F)CCN2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](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/p+1/fC21H24ClFN3O/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0058,0;10.0774,1.4811,0;9.26,-.0493,0;.868,1.5138,0;;10.9641,1.0075,0;10.1466,-.5229,0;1.736,-.0012,0;9.2299,.9503,0;1.736,1.0058,0;.868,-.4978,0;11.0032,.0031,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;6.6182,1.362,0;7.4356,2.8922,0;5.7317,1.8355,0;6.549,3.3657,0;8.3478,1.4215,0;3.981,2.4759,0;2.6938,1.3169,0;7.4658,1.8926,0;5.6927,2.8398,0;2.3337,3.0111,0;.8675,-1.4978,0;11.8852,-.4681,0;-.4337,1.2545,0;10.0602,1.9808,0;8.8351,-.3128,0;.868,2.0138,0;-.4327,-.2506,0;11.3878,1.2729,0;10.1616,-1.0227,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;6.9527,.9904,0;6.31,.9683,0;7.5914,3.3672,0;7.9304,2.8207,0;5.5772,1.36,0;5.2364,1.9042,0;6.2166,3.7392,0;6.8584,3.7585,0;8.1123,.9804,0;8.5834,1.8625,0;3.877,2.965,0;4.0849,1.9868,0;5.5072,3.3041,0;
Duplicates	CHEMBL104432_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104432_p7.sdf