CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190792 (2533052)

Formula C₂₃H₂₁F₂N₃

MW 377.44

InChIKey WNPRIGRJTAJNIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

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 5.54

logP 5.5383

PSA 21.06

MR 112.577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.7648

PM7_Total_Energy_ev -4597.75776

PM7_Electronic_Energy_ev -36977.50482

PM7_Dipole_Debye 5.96733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 374.37

PM7_COSMO_Volue_cubic_ang 441.91

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 2.4505878898729305

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

SMILES c1ccc(cc1)Cn2ccc3c2c4ccccc4nc3N5CCC(CC5)(F)F

Canonical_SMILES FC1(F)CCN(CC1)c1nc2ccccc2c2c1ccn2Cc1ccccc1

InChI 1/C23H21F2N3/c24-23(25)11-14-27(15-12-23)22-19-10-13-28(16-17-6-2-1-3-7-17)21(19)18-8-4-5-9-20(18)26-22/h1-10,13H,11-12,14-16H2

InChI_3D 1S/C23H21F2N3/c24-23(25)11-14-27(15-12-23)22-19-10-13-28(16-17-6-2-1-3-7-17)21(19)18-8-4-5-9-20(18)26-22/h1-10,13H,11-12,14-16H2

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,10,18,19,11,20,21,23,14,12,13,15,16,17,22,27,28,24,26,25/E:(2,3)(6,7)(11,12)(14,15)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;s10;d7s8;d9s12;s12d13;s13;;;s18;s19;s18s19;s14;s15d17;s11s16s23;s17s20s21;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:.14,5.4864,0;0,1.0056,0;1.1183,5.6941,0;-.1748,4.5372,0;;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;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;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;-.1934,5.8591,0;-.4337,1.2543,0;1.2736,6.1693,0;-.6643,4.4356,0;-.4327,-.2506,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;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 CHEMBL5190792

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.sdf

Formula	C₂₃H₂₁F₂N₃
MW	377.44
InChIKey	WNPRIGRJTAJNIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
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	5.54
logP	5.5383
PSA	21.06
MR	112.577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.7648
PM7_Total_Energy_ev	-4597.75776
PM7_Electronic_Energy_ev	-36977.50482
PM7_Dipole_Debye	5.96733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	374.37
PM7_COSMO_Volue_cubic_ang	441.91
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	2.4505878898729305
OPENEYE_Name	1-benzyl-4-(4,4-difluoro-1-piperidyl)pyrrolo[3,2-c]quinoline
SMILES	c1ccc(cc1)Cn2ccc3c2c4ccccc4nc3N5CCC(CC5)(F)F
Canonical_SMILES	FC1(F)CCN(CC1)c1nc2ccccc2c2c1ccn2Cc1ccccc1
InChI	1/C23H21F2N3/c24-23(25)11-14-27(15-12-23)22-19-10-13-28(16-17-6-2-1-3-7-17)21(19)18-8-4-5-9-20(18)26-22/h1-10,13H,11-12,14-16H2
InChI_3D	1S/C23H21F2N3/c24-23(25)11-14-27(15-12-23)22-19-10-13-28(16-17-6-2-1-3-7-17)21(19)18-8-4-5-9-20(18)26-22/h1-10,13H,11-12,14-16H2
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,10,18,19,11,20,21,23,14,12,13,15,16,17,22,27,28,24,26,25/E:(2,3)(6,7)(11,12)(14,15)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;s10;d7s8;d9s12;s12d13;s13;;;s18;s19;s18s19;s14;s15d17;s11s16s23;s17s20s21;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:.14,5.4864,0;0,1.0056,0;1.1183,5.6941,0;-.1748,4.5372,0;;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;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;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;-.1934,5.8591,0;-.4337,1.2543,0;1.2736,6.1693,0;-.6643,4.4356,0;-.4327,-.2506,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;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	CHEMBL5190792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190792.sdf