CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193874 (2536431)

Formula C₂₄H₂₃F₂N₃O

MW 407.46

InChIKey YELDFRSNQMJKNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.5469

PSA 30.29

MR 119.069

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.75789

PM7_Total_Energy_ev -5042.69534

PM7_Electronic_Energy_ev -42086.75592

PM7_Dipole_Debye 4.62402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 396.98

PM7_COSMO_Volue_cubic_ang 483.02

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.497283748235596

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

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

Canonical_SMILES COc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F

InChI 1/C24H23F2N3O/c1-30-18-6-4-5-17(15-18)16-29-12-9-20-22(29)19-7-2-3-8-21(19)27-23(20)28-13-10-24(25,26)11-14-28/h2-9,12,15H,10-11,13-14,16H2,1H3

InChI_3D 1S/C24H23F2N3O/c1-30-18-6-4-5-17(15-18)16-29-12-9-20-22(29)19-7-2-3-8-21(19)27-23(20)28-13-10-24(25,26)11-14-28/h2-9,12,15H,10-11,13-14,16H2,1H3

AuxInfo 1/0/N:23,1,2,3,5,7,4,6,8,18,19,10,20,21,9,24,13,16,11,12,14,15,17,22,29,30,25,27,26,28/E:(10,11)(13,14)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;;s13;s14d17;s10s15s24;s17s20s21;s16s23;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;/rC:0,1.0056,0;;1.1276,5.6869,0;.8679,1.5134,0;1.7911,4.9387,0;.8679,-.4978,0;.1434,5.4824,0;4.224,1.6775,0;.4963,3.7837,0;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;-.1772,4.5298,0;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;-1.4698,3.3768,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-1.1563,4.3264,0;7.0673,-1.3291,0;6.4256,-2.4414,0;-.4337,1.2543,0;-.4327,-.2506,0;1.285,6.1615,0;.8679,2.0134,0;2.2807,5.0404,0;.8677,-.9978,0;-.1883,5.8565,0;4.7127,1.5719,0;.341,3.3084,0;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;-.9949,3.2201,0;-1.9446,3.5335,0;-1.6265,2.902,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5193874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.sdf

Formula	C₂₄H₂₃F₂N₃O
MW	407.46
InChIKey	YELDFRSNQMJKNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.5469
PSA	30.29
MR	119.069
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.75789
PM7_Total_Energy_ev	-5042.69534
PM7_Electronic_Energy_ev	-42086.75592
PM7_Dipole_Debye	4.62402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	396.98
PM7_COSMO_Volue_cubic_ang	483.02
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.497283748235596
OPENEYE_Name	4-(4,4-difluoro-1-piperidyl)-1-[(3-methoxyphenyl)methyl]pyrrolo[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)OC)c(n2)N5CCC(CC5)(F)F
Canonical_SMILES	COc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCC(CC1)(F)F
InChI	1/C24H23F2N3O/c1-30-18-6-4-5-17(15-18)16-29-12-9-20-22(29)19-7-2-3-8-21(19)27-23(20)28-13-10-24(25,26)11-14-28/h2-9,12,15H,10-11,13-14,16H2,1H3
InChI_3D	1S/C24H23F2N3O/c1-30-18-6-4-5-17(15-18)16-29-12-9-20-22(29)19-7-2-3-8-21(19)27-23(20)28-13-10-24(25,26)11-14-28/h2-9,12,15H,10-11,13-14,16H2,1H3
AuxInfo	1/0/N:23,1,2,3,5,7,4,6,8,18,19,10,20,21,9,24,13,16,11,12,14,15,17,22,29,30,25,27,26,28/E:(10,11)(13,14)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;;s13;s14d17;s10s15s24;s17s20s21;s16s23;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;/rC:0,1.0056,0;;1.1276,5.6869,0;.8679,1.5134,0;1.7911,4.9387,0;.8679,-.4978,0;.1434,5.4824,0;4.224,1.6775,0;.4963,3.7837,0;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;-.1772,4.5298,0;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;-1.4698,3.3768,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-1.1563,4.3264,0;7.0673,-1.3291,0;6.4256,-2.4414,0;-.4337,1.2543,0;-.4327,-.2506,0;1.285,6.1615,0;.8679,2.0134,0;2.2807,5.0404,0;.8677,-.9978,0;-.1883,5.8565,0;4.7127,1.5719,0;.341,3.3084,0;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;-.9949,3.2201,0;-1.9446,3.5335,0;-1.6265,2.902,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5193874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193874.sdf