CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107391_s0_p7 (7886)

Formula C₂₃H₂₈ClFN₃O

MW 416.95

InChIKey KIXDFGLGWRVXHJ-NHJMGBJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

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 3.99

logP 4.1196

PSA 27.99

MR 127.018

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.7865

PM7_Total_Energy_ev -4782.84473

PM7_Electronic_Energy_ev -39922.75829

PM7_Dipole_Debye 10.54179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.632

PM7_LUMO_Energy_ev -3.88

PM7_COSMO_Area_square_ang 427.79

PM7_COSMO_Volue_cubic_ang 502.64

PM7_Electron_Affinity_ev 3.88

PM7_Ionization_Energy_ev 11.632

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -7.756

PM7_Electronigativity_ev 7.756

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 7.760002063983488

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-6-fluoro-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone

SMILES c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CCC3C)F)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)CCc2c1ccc(c2)F

InChI 1/C23H27ClFN3O/c1-17-2-5-19-14-21(25)8-9-22(19)28(17)23(29)16-27-12-10-26(11-13-27)15-18-3-6-20(24)7-4-18/h3-4,6-9,14,17H,2,5,10-13,15-16H2,1H3/p+1/fC23H28ClFN3O/h27H/q+1

InChI_3D 1S/C23H27ClFN3O/c1-17-2-5-19-14-21(25)8-9-22(19)28(17)23(29)16-27-12-10-26(11-13-27)15-18-3-6-20(24)7-4-18/h3-4,6-9,14,17H,2,5,10-13,15-16H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:21,15,1,2,14,5,6,4,3,16,17,18,19,7,22,23,20,9,8,12,11,10,13,29,28,25,26,24,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s15;s20;s9;s13;s10s13s20;s16s17s22;s18s19s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:7.3618,7.8174,0;5.732,8.4124,0;.8707,1.5185,0;0,1.0089,0;7.7065,8.7616,0;6.0767,9.3566,0;.8707,-.4993,0;1.7371,0,0;6.3763,7.6475,0;1.7414,1.0089,0;;7.0657,9.536,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;4.7049,5.5989,0;6.3345,5.0039,0;4.3602,4.6547,0;5.9898,4.0598,0;3.4848,1.0014,0;5.2067,.6889,0;6.0333,6.7082,0;3.4829,3.01,0;2.6125,1.5125,0;5.6904,5.7688,0;5.001,3.8806,0;1.7508,3.015,0;-.8653,-.5013,0;7.4087,10.4754,0;7.6822,7.4336,0;5.2396,8.3253,0;.8707,2.0185,0;-.4338,1.2576,0;8.1993,8.8465,0;5.7546,9.739,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7063,6.0989,0;4.2127,5.6867,0;6.7675,4.7539,0;6.6556,5.3872,0;3.9279,4.906,0;4.037,4.2733,0;5.9913,3.5598,0;6.4823,3.9734,0;3.6585,1.4703,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;5.5636,6.8797,0;6.503,6.5367,0;3.7316,2.5762,0;3.2342,3.4437,0;5.1724,3.4109,0;

Duplicates CHEMBL107391_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.sdf

Formula	C₂₃H₂₈ClFN₃O
MW	416.95
InChIKey	KIXDFGLGWRVXHJ-NHJMGBJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
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	3.99
logP	4.1196
PSA	27.99
MR	127.018
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.7865
PM7_Total_Energy_ev	-4782.84473
PM7_Electronic_Energy_ev	-39922.75829
PM7_Dipole_Debye	10.54179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.632
PM7_LUMO_Energy_ev	-3.88
PM7_COSMO_Area_square_ang	427.79
PM7_COSMO_Volue_cubic_ang	502.64
PM7_Electron_Affinity_ev	3.88
PM7_Ionization_Energy_ev	11.632
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-7.756
PM7_Electronigativity_ev	7.756
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	7.760002063983488
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-6-fluoro-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
SMILES	c1cc(ccc1CN2CC[NH+](CC2)CC(=O)N3c4ccc(cc4CCC3C)F)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)CCc2c1ccc(c2)F
InChI	1/C23H27ClFN3O/c1-17-2-5-19-14-21(25)8-9-22(19)28(17)23(29)16-27-12-10-26(11-13-27)15-18-3-6-20(24)7-4-18/h3-4,6-9,14,17H,2,5,10-13,15-16H2,1H3/p+1/fC23H28ClFN3O/h27H/q+1
InChI_3D	1S/C23H27ClFN3O/c1-17-2-5-19-14-21(25)8-9-22(19)28(17)23(29)16-27-12-10-26(11-13-27)15-18-3-6-20(24)7-4-18/h3-4,6-9,14,17H,2,5,10-13,15-16H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:21,15,1,2,14,5,6,4,3,16,17,18,19,7,22,23,20,9,8,12,11,10,13,29,28,25,26,24,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;s14;;;s16;s17;s15;s20;s9;s13;s10s13s20;s16s17s22;s18s19s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:7.3618,7.8174,0;5.732,8.4124,0;.8707,1.5185,0;0,1.0089,0;7.7065,8.7616,0;6.0767,9.3566,0;.8707,-.4993,0;1.7371,0,0;6.3763,7.6475,0;1.7414,1.0089,0;;7.0657,9.536,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;4.7049,5.5989,0;6.3345,5.0039,0;4.3602,4.6547,0;5.9898,4.0598,0;3.4848,1.0014,0;5.2067,.6889,0;6.0333,6.7082,0;3.4829,3.01,0;2.6125,1.5125,0;5.6904,5.7688,0;5.001,3.8806,0;1.7508,3.015,0;-.8653,-.5013,0;7.4087,10.4754,0;7.6822,7.4336,0;5.2396,8.3253,0;.8707,2.0185,0;-.4338,1.2576,0;8.1993,8.8465,0;5.7546,9.739,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.7063,6.0989,0;4.2127,5.6867,0;6.7675,4.7539,0;6.6556,5.3872,0;3.9279,4.906,0;4.037,4.2733,0;5.9913,3.5598,0;6.4823,3.9734,0;3.6585,1.4703,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;5.5636,6.8797,0;6.503,6.5367,0;3.7316,2.5762,0;3.2342,3.4437,0;5.1724,3.4109,0;
Duplicates	CHEMBL107391_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p7.sdf