CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188340_p0 (2530313)

Formula C₂₅H₂₅F₂NO

MW 393.48

InChIKey RTWAXVOYALLQER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.4582

PSA 12.47

MR 116.079

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.60905

PM7_Total_Energy_ev -4820.69379

PM7_Electronic_Energy_ev -38828.85296

PM7_Dipole_Debye 3.46632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.225

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 404.19

PM7_COSMO_Volue_cubic_ang 474.78

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.225

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.479565622161671

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]

SMILES c1ccc2c(c1)ccc3c2OC4(CC3)CCN(CC4)CCc5ccc(c(c5)F)F

Canonical_SMILES Fc1ccc(cc1F)CCN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C25H25F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h1-8,17H,9-16H2

InChI_3D 1S/C25H25F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h1-8,17H,9-16H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:9.5263,-.5151,0;8.661,-.0138,0;9.5248,-1.5151,0;7.7942,-.5125,0;8.6566,-3.0138,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9246,-3.0113,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;5.1925,-3.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;0,3.0104,0;9.9597,-.2657,0;8.6617,.4862,0;9.9575,-1.7657,0;7.3616,-.2619,0;9.0893,-3.2644,0;7.7892,-4.0125,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3787,-3.8935,0;5.7359,-3.8926,0;5.0209,-3.4784,0;4.7003,-2.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;

Duplicates CHEMBL5188340_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.sdf

Formula	C₂₅H₂₅F₂NO
MW	393.48
InChIKey	RTWAXVOYALLQER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.4582
PSA	12.47
MR	116.079
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.60905
PM7_Total_Energy_ev	-4820.69379
PM7_Electronic_Energy_ev	-38828.85296
PM7_Dipole_Debye	3.46632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.225
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	404.19
PM7_COSMO_Volue_cubic_ang	474.78
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.225
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.479565622161671
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CCN(CC4)CCc5ccc(c(c5)F)F
Canonical_SMILES	Fc1ccc(cc1F)CCN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C25H25F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h1-8,17H,9-16H2
InChI_3D	1S/C25H25F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h1-8,17H,9-16H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:9.5263,-.5151,0;8.661,-.0138,0;9.5248,-1.5151,0;7.7942,-.5125,0;8.6566,-3.0138,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9246,-3.0113,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;5.1925,-3.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;0,3.0104,0;9.9597,-.2657,0;8.6617,.4862,0;9.9575,-1.7657,0;7.3616,-.2619,0;9.0893,-3.2644,0;7.7892,-4.0125,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3787,-3.8935,0;5.7359,-3.8926,0;5.0209,-3.4784,0;4.7003,-2.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;
Duplicates	CHEMBL5188340_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p0.sdf