CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191838 (2534178)

Formula C₂₃H₂₀ClF₂N₃

MW 411.88

InChIKey UWFJCELZRTVHIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 6.1917

PSA 21.06

MR 117.587

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.6336

PM7_Total_Energy_ev -4851.3088

PM7_Electronic_Energy_ev -39316.61104

PM7_Dipole_Debye 5.13792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 387.8

PM7_COSMO_Volue_cubic_ang 461.27

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.5469610523600723

OPENEYE_Name 1-[(2-chlorophenyl)methyl]-4-(4,4-difluoro-1-piperidyl)pyrrolo[3,2-c]quinoline

SMILES c1ccc2c(c1)c3c(ccn3Cc4ccccc4Cl)c(n2)N5CCC(CC5)(F)F

Canonical_SMILES Clc1ccccc1Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F

InChI 1/C23H20ClF2N3/c24-19-7-3-1-5-16(19)15-29-12-9-18-21(29)17-6-2-4-8-20(17)27-22(18)28-13-10-23(25,26)11-14-28/h1-9,12H,10-11,13-15H2

InChI_3D 1S/C23H20ClF2N3/c24-19-7-3-1-5-16(19)15-29-12-9-18-21(29)17-6-2-4-8-20(17)27-22(18)28-13-10-23(25,26)11-14-28/h1-9,12H,10-11,13-15H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,9,18,19,10,20,21,23,13,11,12,16,14,15,17,22,29,27,28,24,26,25/E:(10,11)(13,14)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;s9;d6;d7s11;s11d12;d8s13;s12;;;s18;s19;s18s19;s13;s14d17;s10s15s23;s17s20s21;s22;s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:0,1.0056,0;-.1696,4.5246,0;;.1369,5.4765,0;.8679,1.5134,0;.4972,3.7794,0;.8679,-.4978,0;1.1201,5.6853,0;4.224,1.6775,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;1.7969,4.9422,0;3.4748,.0022,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;6.0824,-1.5021,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.0673,-1.3291,0;6.4256,-2.4414,0;2.7751,5.1499,0;-.4337,1.2543,0;-.6587,4.4208,0;-.4327,-.2506,0;-.1982,5.8477,0;.8679,2.0134,0;.3419,3.3041,0;.8677,-.9978,0;1.2734,6.1613,0;4.7127,1.5719,0;4.0684,3.0321,0;5.5402,-2.3872,0;4.8971,-2.3884,0;6.2563,-.0324,0;6.5772,-.5897,0;4.1773,-1.9729,0;3.8545,-1.4179,0;4.8942,.3844,0;5.5363,.3827,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5191838

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.sdf

Formula	C₂₃H₂₀ClF₂N₃
MW	411.88
InChIKey	UWFJCELZRTVHIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	6.1917
PSA	21.06
MR	117.587
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.6336
PM7_Total_Energy_ev	-4851.3088
PM7_Electronic_Energy_ev	-39316.61104
PM7_Dipole_Debye	5.13792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	387.8
PM7_COSMO_Volue_cubic_ang	461.27
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.5469610523600723
OPENEYE_Name	1-[(2-chlorophenyl)methyl]-4-(4,4-difluoro-1-piperidyl)pyrrolo[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3c(ccn3Cc4ccccc4Cl)c(n2)N5CCC(CC5)(F)F
Canonical_SMILES	Clc1ccccc1Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F
InChI	1/C23H20ClF2N3/c24-19-7-3-1-5-16(19)15-29-12-9-18-21(29)17-6-2-4-8-20(17)27-22(18)28-13-10-23(25,26)11-14-28/h1-9,12H,10-11,13-15H2
InChI_3D	1S/C23H20ClF2N3/c24-19-7-3-1-5-16(19)15-29-12-9-18-21(29)17-6-2-4-8-20(17)27-22(18)28-13-10-23(25,26)11-14-28/h1-9,12H,10-11,13-15H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,9,18,19,10,20,21,23,13,11,12,16,14,15,17,22,29,27,28,24,26,25/E:(10,11)(13,14)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;d5;s9;d6;d7s11;s11d12;d8s13;s12;;;s18;s19;s18s19;s13;s14d17;s10s15s23;s17s20s21;s22;s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:0,1.0056,0;-.1696,4.5246,0;;.1369,5.4765,0;.8679,1.5134,0;.4972,3.7794,0;.8679,-.4978,0;1.1201,5.6853,0;4.224,1.6775,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;1.7969,4.9422,0;3.4748,.0022,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;6.0824,-1.5021,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.0673,-1.3291,0;6.4256,-2.4414,0;2.7751,5.1499,0;-.4337,1.2543,0;-.6587,4.4208,0;-.4327,-.2506,0;-.1982,5.8477,0;.8679,2.0134,0;.3419,3.3041,0;.8677,-.9978,0;1.2734,6.1613,0;4.7127,1.5719,0;4.0684,3.0321,0;5.5402,-2.3872,0;4.8971,-2.3884,0;6.2563,-.0324,0;6.5772,-.5897,0;4.1773,-1.9729,0;3.8545,-1.4179,0;4.8942,.3844,0;5.5363,.3827,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5191838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191838.sdf