CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188456 (2530440)

Formula C₂₅H₂₁F₂NO₃

MW 421.45

InChIKey QVHURGCFAHKDHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.625

PSA 46.61

MR 116.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.16874

PM7_Total_Energy_ev -5357.48319

PM7_Electronic_Energy_ev -42632.37763

PM7_Dipole_Debye 5.48005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 408.21

PM7_COSMO_Volue_cubic_ang 481.57

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.3216264521602925

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)acetyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)C(=O)Cc5ccc(c(c5)F)F

Canonical_SMILES O=C(N1CCC2(CC1)CC(=O)c1c(O2)c2ccccc2cc1)Cc1ccc(c(c1)F)F

InChI 1/C25H21F2NO3/c26-20-8-5-16(13-21(20)27)14-23(30)28-11-9-25(10-12-28)15-22(29)19-7-6-17-3-1-2-4-18(17)24(19)31-25/h1-8,13H,9-12,14-15H2

InChI_3D 1S/C25H21F2NO3/c26-20-8-5-16(13-21(20)27)14-23(30)28-11-9-25(10-12-28)15-22(29)19-7-6-17-3-1-2-4-18(17)24(19)31-25/h1-8,13H,9-12,14-15H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,20,21,22,23,9,25,19,13,10,11,12,15,16,17,18,14,24,30,31,26,27,28,29/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;;s17;;;s20;s21;s19s20s21;s13s18;s18s22s23;d17;d18;s14s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:6.0709,5.49,0;5.2041,4.9912,0;6.9362,4.9887,0;5.2027,3.9912,0;7.8,3.4874,0;7.7986,2.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9347,3.9887,0;6.068,3.49,0;6.9318,1.9887,0;.8675,.4975,0;6.0665,2.49,0;-.8675,1.5027,0;0,2.0104,0;6.9304,.9887,0;2.5981,-.505,0;6.0636,.49,0;4.333,1.4925,0;5.1969,-.0088,0;3.4663,.9937,0;4.3301,-.5075,0;5.1983,.9912,0;1.7328,-.0038,0;3.4648,-.0063,0;7.7957,.4875,0;2.5966,-1.505,0;5.1998,1.9912,0;-1.735,2.0001,0;0,3.0104,0;6.0716,5.99,0;4.7715,5.2418,0;7.3696,5.2381,0;4.7693,3.7418,0;8.2334,3.7368,0;8.2312,2.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3845,.1065,0;5.7417,.1074,0;4.0122,1.876,0;4.655,1.875,0;5.6894,.0773,0;5.3672,-.4789,0;2.9738,.9076,0;3.296,1.4638,0;4.651,-.891,0;4.0082,-.8901,0;1.9834,.4289,0;1.4822,-.4364,0;

Duplicates CHEMBL5188456

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.sdf

Formula	C₂₅H₂₁F₂NO₃
MW	421.45
InChIKey	QVHURGCFAHKDHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.625
PSA	46.61
MR	116.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.16874
PM7_Total_Energy_ev	-5357.48319
PM7_Electronic_Energy_ev	-42632.37763
PM7_Dipole_Debye	5.48005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	408.21
PM7_COSMO_Volue_cubic_ang	481.57
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.3216264521602925
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)acetyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)C(=O)Cc5ccc(c(c5)F)F
Canonical_SMILES	O=C(N1CCC2(CC1)CC(=O)c1c(O2)c2ccccc2cc1)Cc1ccc(c(c1)F)F
InChI	1/C25H21F2NO3/c26-20-8-5-16(13-21(20)27)14-23(30)28-11-9-25(10-12-28)15-22(29)19-7-6-17-3-1-2-4-18(17)24(19)31-25/h1-8,13H,9-12,14-15H2
InChI_3D	1S/C25H21F2NO3/c26-20-8-5-16(13-21(20)27)14-23(30)28-11-9-25(10-12-28)15-22(29)19-7-6-17-3-1-2-4-18(17)24(19)31-25/h1-8,13H,9-12,14-15H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,20,21,22,23,9,25,19,13,10,11,12,15,16,17,18,14,24,30,31,26,27,28,29/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;;s17;;;s20;s21;s19s20s21;s13s18;s18s22s23;d17;d18;s14s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;/rC:6.0709,5.49,0;5.2041,4.9912,0;6.9362,4.9887,0;5.2027,3.9912,0;7.8,3.4874,0;7.7986,2.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9347,3.9887,0;6.068,3.49,0;6.9318,1.9887,0;.8675,.4975,0;6.0665,2.49,0;-.8675,1.5027,0;0,2.0104,0;6.9304,.9887,0;2.5981,-.505,0;6.0636,.49,0;4.333,1.4925,0;5.1969,-.0088,0;3.4663,.9937,0;4.3301,-.5075,0;5.1983,.9912,0;1.7328,-.0038,0;3.4648,-.0063,0;7.7957,.4875,0;2.5966,-1.505,0;5.1998,1.9912,0;-1.735,2.0001,0;0,3.0104,0;6.0716,5.99,0;4.7715,5.2418,0;7.3696,5.2381,0;4.7693,3.7418,0;8.2334,3.7368,0;8.2312,2.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3845,.1065,0;5.7417,.1074,0;4.0122,1.876,0;4.655,1.875,0;5.6894,.0773,0;5.3672,-.4789,0;2.9738,.9076,0;3.296,1.4638,0;4.651,-.891,0;4.0082,-.8901,0;1.9834,.4289,0;1.4822,-.4364,0;
Duplicates	CHEMBL5188456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188456.sdf