CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104323_p7 (4485)

Formula C₂₂H₂₅ClF₂N₃O

MW 420.91

InChIKey KNONQRYHXGQZPG-DJDCIFMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.63

logP 3.8686

PSA 27.99

MR 122.169

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.77948

PM7_Total_Energy_ev -5085.00413

PM7_Electronic_Energy_ev -40179.22882

PM7_Dipole_Debye 9.03813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.575

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 418.78

PM7_COSMO_Volue_cubic_ang 488.2

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.575

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.666186515112374

OPENEYE_Name 2-[4-[(4-chloro-2,5-difluoro-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(c(cc4F)Cl)F)C

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1cc(F)c(cc1F)Cl)cccc2

InChI 1/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/p+1/fC22H25ClF2N3O/h27H/q+1

InChI_3D 1S/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,15,16,17,18,14,5,6,21,22,19,7,8,12,11,10,9,13,29,28,27,24,25,23,26/E:(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;s7;;;s15;s16;s14;s19;s8;s13;s9s13s19;s15s16s21;s17s18s22;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.3787,9.5015,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;.3455,10.5062,0;2.1128,9.5587,0;1.1958,11.0422,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.5379,10.9747,0;2.9941,9.0863,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.0454,9.2367,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL104323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.sdf

Formula	C₂₂H₂₅ClF₂N₃O
MW	420.91
InChIKey	KNONQRYHXGQZPG-DJDCIFMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.63
logP	3.8686
PSA	27.99
MR	122.169
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.77948
PM7_Total_Energy_ev	-5085.00413
PM7_Electronic_Energy_ev	-40179.22882
PM7_Dipole_Debye	9.03813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.575
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	418.78
PM7_COSMO_Volue_cubic_ang	488.2
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.575
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.666186515112374
OPENEYE_Name	2-[4-[(4-chloro-2,5-difluoro-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(c(cc4F)Cl)F)C
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1cc(F)c(cc1F)Cl)cccc2
InChI	1/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/p+1/fC22H25ClF2N3O/h27H/q+1
InChI_3D	1S/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,15,16,17,18,14,5,6,21,22,19,7,8,12,11,10,9,13,29,28,27,24,25,23,26/E:(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;s7;;;s15;s16;s14;s19;s8;s13;s9s13s19;s15s16s21;s17s18s22;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.3787,9.5015,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;.3455,10.5062,0;2.1128,9.5587,0;1.1958,11.0422,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.5379,10.9747,0;2.9941,9.0863,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.0454,9.2367,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL104323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p7.sdf