CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191250_s0_p0 (2533548)

Formula C₂₅H₂₅F₂NO₂

MW 409.48

InChIKey ZSMACMLOJMWOQK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.9491

PSA 32.7

MR 117.241

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.79033

PM7_Total_Energy_ev -5115.8111

PM7_Electronic_Energy_ev -41117.47763

PM7_Dipole_Debye 4.75011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 414.85

PM7_COSMO_Volue_cubic_ang 485.3

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.541732885559287

OPENEYE_Name (1'~{S},2~{R},4~{R})-1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,3'-piperidine]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CCCN(C4)CCc5ccc(c(c5)F)F)CC3O

Canonical_SMILES O[C@@H]1C[C@@]2(CCCN(C2)CCc2ccc(c(c2)F)F)Oc2c1ccc1c2cccc1

InChI 1/C25H25F2NO2/c26-21-9-6-17(14-22(21)27)10-13-28-12-3-11-25(16-28)15-23(29)20-8-7-18-4-1-2-5-19(18)24(20)30-25/h1-2,4-9,14,23,29H,3,10-13,15-16H2

InChI_3D 1S/C25H25F2NO2/c26-21-9-6-17(14-22(21)27)10-13-28-12-3-11-25(16-28)15-23(29)20-8-7-18-4-1-2-5-19(18)24(20)30-25/h1-2,4-9,14,23,29H,3,10-13,15-16H2/t23-,25-/m1/s1

AuxInfo 1/0/N:1,2,17,3,4,7,5,6,8,24,18,20,25,9,19,21,13,10,11,12,15,16,22,14,23,29,30,26,28,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;;s17;;s17;;s12s19;s18s19s21;s13;s24;s20s21s25;s14s23;s22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;/rC:6.068,3.49,0;5.2012,2.9912,0;6.9333,2.9887,0;5.1998,1.9912,0;7.7971,1.4874,0;7.7957,.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9318,1.9887,0;6.0651,1.49,0;6.9289,-.0113,0;.8675,.4975,0;6.0636,.49,0;-.8675,1.5027,0;0,2.0104,0;4.3272,-2.5075,0;5.194,-2.0088,0;6.0607,-1.51,0;3.4619,-2.0063,0;4.3301,-.5075,0;6.9275,-1.0113,0;5.1954,-1.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1969,-.0088,0;7.9126,-.8391,0;-1.735,2.0001,0;0,3.0104,0;6.0687,3.99,0;4.7686,3.2418,0;7.3667,3.2381,0;4.7664,1.7418,0;8.2305,1.7368,0;8.2283,.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.6481,-2.891,0;4.0053,-2.8901,0;5.6865,-1.9227,0;5.3643,-2.4789,0;6.3816,-1.8935,0;5.7388,-1.8926,0;3.2903,-2.4759,0;2.9697,-1.9187,0;4.0093,-.124,0;4.6521,-.125,0;7.0978,-1.4814,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;8.2334,-1.2226,0;

Duplicates CHEMBL5191250_s0_p0;CHEMBL5196643_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.sdf

Formula	C₂₅H₂₅F₂NO₂
MW	409.48
InChIKey	ZSMACMLOJMWOQK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.9491
PSA	32.7
MR	117.241
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.79033
PM7_Total_Energy_ev	-5115.8111
PM7_Electronic_Energy_ev	-41117.47763
PM7_Dipole_Debye	4.75011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	414.85
PM7_COSMO_Volue_cubic_ang	485.3
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.541732885559287
OPENEYE_Name	(1'~{S},2~{R},4~{R})-1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,3'-piperidine]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CCCN(C4)CCc5ccc(c(c5)F)F)CC3O
Canonical_SMILES	O[C@@H]1C[C@@]2(CCCN(C2)CCc2ccc(c(c2)F)F)Oc2c1ccc1c2cccc1
InChI	1/C25H25F2NO2/c26-21-9-6-17(14-22(21)27)10-13-28-12-3-11-25(16-28)15-23(29)20-8-7-18-4-1-2-5-19(18)24(20)30-25/h1-2,4-9,14,23,29H,3,10-13,15-16H2
InChI_3D	1S/C25H25F2NO2/c26-21-9-6-17(14-22(21)27)10-13-28-12-3-11-25(16-28)15-23(29)20-8-7-18-4-1-2-5-19(18)24(20)30-25/h1-2,4-9,14,23,29H,3,10-13,15-16H2/t23-,25-/m1/s1
AuxInfo	1/0/N:1,2,17,3,4,7,5,6,8,24,18,20,25,9,19,21,13,10,11,12,15,16,22,14,23,29,30,26,28,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;;s17;;s17;;s12s19;s18s19s21;s13;s24;s20s21s25;s14s23;s22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;/rC:6.068,3.49,0;5.2012,2.9912,0;6.9333,2.9887,0;5.1998,1.9912,0;7.7971,1.4874,0;7.7957,.4874,0;;-.8675,.4975,0;.8675,1.5027,0;6.9318,1.9887,0;6.0651,1.49,0;6.9289,-.0113,0;.8675,.4975,0;6.0636,.49,0;-.8675,1.5027,0;0,2.0104,0;4.3272,-2.5075,0;5.194,-2.0088,0;6.0607,-1.51,0;3.4619,-2.0063,0;4.3301,-.5075,0;6.9275,-1.0113,0;5.1954,-1.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1969,-.0088,0;7.9126,-.8391,0;-1.735,2.0001,0;0,3.0104,0;6.0687,3.99,0;4.7686,3.2418,0;7.3667,3.2381,0;4.7664,1.7418,0;8.2305,1.7368,0;8.2283,.2368,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.6481,-2.891,0;4.0053,-2.8901,0;5.6865,-1.9227,0;5.3643,-2.4789,0;6.3816,-1.8935,0;5.7388,-1.8926,0;3.2903,-2.4759,0;2.9697,-1.9187,0;4.0093,-.124,0;4.6521,-.125,0;7.0978,-1.4814,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;8.2334,-1.2226,0;
Duplicates	CHEMBL5191250_s0_p0;CHEMBL5196643_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p0.sdf