CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107391_s0_p0 (7885)

Formula C₂₃H₂₇ClFN₃O

MW 415.94

InChIKey KIXDFGLGWRVXHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.99

logP 3.9054

PSA 26.79

MR 126.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.25022

PM7_Total_Energy_ev -4775.436

PM7_Electronic_Energy_ev -39596.89122

PM7_Dipole_Debye 6.28364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 427.57

PM7_COSMO_Volue_cubic_ang 500.96

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.35199532407952

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

SMILES c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CCC3C)F)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.8291,6.5024,0;8.6923,4.9974,0;.8707,1.5185,0;0,1.0089,0;8.7011,7.0025,0;9.5643,5.4974,0;.8707,-.4993,0;1.7371,0,0;7.8291,5.5024,0;1.7414,1.0089,0;;9.5731,6.5025,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.094,3.5075,0;5.231,5.0124,0;5.2221,3.0075,0;4.3591,4.5124,0;3.4848,1.0014,0;5.2067,.6889,0;6.9617,5.0049,0;3.4829,3.01,0;2.6125,1.5125,0;6.0942,4.5075,0;4.3504,3.5074,0;1.7508,3.015,0;-.8653,-.5013,0;10.4406,7,0;7.3965,6.7531,0;8.6901,4.4974,0;.8707,2.0185,0;-.4338,1.2576,0;8.7011,7.5025,0;9.9958,5.2449,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.5865,3.5938,0;6.2641,3.0373,0;4.9111,5.3966,0;5.5542,5.3939,0;5.5431,2.6241,0;4.9011,2.6241,0;3.8661,4.4289,0;4.1904,4.983,0;3.6585,1.4703,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;7.2104,4.5712,0;6.7129,5.4387,0;3.2342,3.4437,0;3.7316,2.5762,0;

Duplicates CHEMBL107391_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.sdf

Formula	C₂₃H₂₇ClFN₃O
MW	415.94
InChIKey	KIXDFGLGWRVXHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.99
logP	3.9054
PSA	26.79
MR	126.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.25022
PM7_Total_Energy_ev	-4775.436
PM7_Electronic_Energy_ev	-39596.89122
PM7_Dipole_Debye	6.28364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	427.57
PM7_COSMO_Volue_cubic_ang	500.96
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.35199532407952
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-6-fluoro-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
SMILES	c1cc(ccc1CN2CCN(CC2)CC(=O)N3c4ccc(cc4CCC3C)F)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.8291,6.5024,0;8.6923,4.9974,0;.8707,1.5185,0;0,1.0089,0;8.7011,7.0025,0;9.5643,5.4974,0;.8707,-.4993,0;1.7371,0,0;7.8291,5.5024,0;1.7414,1.0089,0;;9.5731,6.5025,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.094,3.5075,0;5.231,5.0124,0;5.2221,3.0075,0;4.3591,4.5124,0;3.4848,1.0014,0;5.2067,.6889,0;6.9617,5.0049,0;3.4829,3.01,0;2.6125,1.5125,0;6.0942,4.5075,0;4.3504,3.5074,0;1.7508,3.015,0;-.8653,-.5013,0;10.4406,7,0;7.3965,6.7531,0;8.6901,4.4974,0;.8707,2.0185,0;-.4338,1.2576,0;8.7011,7.5025,0;9.9958,5.2449,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.5865,3.5938,0;6.2641,3.0373,0;4.9111,5.3966,0;5.5542,5.3939,0;5.5431,2.6241,0;4.9011,2.6241,0;3.8661,4.4289,0;4.1904,4.983,0;3.6585,1.4703,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;7.2104,4.5712,0;6.7129,5.4387,0;3.2342,3.4437,0;3.7316,2.5762,0;
Duplicates	CHEMBL107391_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107391_s0_p0.sdf