CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195779 (2538509)

Formula C₂₃H₂₀F₃N₃

MW 395.43

InChIKey RHVDUIWWLVQCDN-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 5.68

logP 5.6774

PSA 21.06

MR 112.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.0819

PM7_Total_Energy_ev -5049.94194

PM7_Electronic_Energy_ev -39611.90524

PM7_Dipole_Debye 6.45806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 381.75

PM7_COSMO_Volue_cubic_ang 451.58

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.5233745018639926

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

SMILES c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)F)c(n2)N5CCC(CC5)(F)F

Canonical_SMILES Fc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F

InChI 1/C23H20F3N3/c24-17-5-3-4-16(14-17)15-29-11-8-19-21(29)18-6-1-2-7-20(18)27-22(19)28-12-9-23(25,26)10-13-28/h1-8,11,14H,9-10,12-13,15H2

InChI_3D 1S/C23H20F3N3/c24-17-5-3-4-16(14-17)15-29-11-8-19-21(29)18-6-1-2-7-20(18)27-22(19)28-12-9-23(25,26)10-13-28/h1-8,11,14H,9-10,12-13,15H2

AuxInfo 1/0/N:1,2,3,5,7,4,6,8,18,19,10,20,21,9,23,13,16,11,12,14,15,17,22,27,28,29,24,26,25/E:(9,10)(12,13)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;s13;s14d17;s10s15s23;s17s20s21;s16;s22;s22;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;;-.1687,4.5271,0;.8679,1.5134,0;.5013,3.7848,0;.8679,-.4978,0;.1436,5.4826,0;4.224,1.6775,0;1.7928,4.9436,0;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;1.1259,5.6957,0;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;1.4366,6.6462,0;7.0673,-1.3291,0;6.4256,-2.4414,0;-.4337,1.2543,0;-.4327,-.2506,0;-.6578,4.4233,0;.8679,2.0134,0;.346,3.3095,0;.8677,-.9978,0;-.1914,5.8538,0;4.7127,1.5719,0;2.2823,5.0453,0;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 CHEMBL5195779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.sdf

Formula	C₂₃H₂₀F₃N₃
MW	395.43
InChIKey	RHVDUIWWLVQCDN-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	5.68
logP	5.6774
PSA	21.06
MR	112.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.0819
PM7_Total_Energy_ev	-5049.94194
PM7_Electronic_Energy_ev	-39611.90524
PM7_Dipole_Debye	6.45806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	381.75
PM7_COSMO_Volue_cubic_ang	451.58
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.5233745018639926
OPENEYE_Name	4-(4,4-difluoro-1-piperidyl)-1-[(3-fluorophenyl)methyl]pyrrolo[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)F)c(n2)N5CCC(CC5)(F)F
Canonical_SMILES	Fc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F
InChI	1/C23H20F3N3/c24-17-5-3-4-16(14-17)15-29-11-8-19-21(29)18-6-1-2-7-20(18)27-22(19)28-12-9-23(25,26)10-13-28/h1-8,11,14H,9-10,12-13,15H2
InChI_3D	1S/C23H20F3N3/c24-17-5-3-4-16(14-17)15-29-11-8-19-21(29)18-6-1-2-7-20(18)27-22(19)28-12-9-23(25,26)10-13-28/h1-8,11,14H,9-10,12-13,15H2
AuxInfo	1/0/N:1,2,3,5,7,4,6,8,18,19,10,20,21,9,23,13,16,11,12,14,15,17,22,27,28,29,24,26,25/E:(9,10)(12,13)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;s13;s14d17;s10s15s23;s17s20s21;s16;s22;s22;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;;-.1687,4.5271,0;.8679,1.5134,0;.5013,3.7848,0;.8679,-.4978,0;.1436,5.4826,0;4.224,1.6775,0;1.7928,4.9436,0;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;1.1259,5.6957,0;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;1.4366,6.6462,0;7.0673,-1.3291,0;6.4256,-2.4414,0;-.4337,1.2543,0;-.4327,-.2506,0;-.6578,4.4233,0;.8679,2.0134,0;.346,3.3095,0;.8677,-.9978,0;-.1914,5.8538,0;4.7127,1.5719,0;2.2823,5.0453,0;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	CHEMBL5195779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195779.sdf