CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191250_s0_p7 (2533549)

Formula C₂₅H₂₆F₂NO₂

MW 410.49

InChIKey ZSMACMLOJMWOQK-WFQFAWOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.1633

PSA 33.9

MR 118.204

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.71025

PM7_Total_Energy_ev -5123.03005

PM7_Electronic_Energy_ev -41609.05948

PM7_Dipole_Debye 6.91221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 415.83

PM7_COSMO_Volue_cubic_ang 489.2

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -7.415

PM7_Electronigativity_ev 7.415

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 7.93852512272596

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

SMILES c1ccc2c(c1)ccc3c2OC4(CCC[NH+](C4)CCc5ccc(c(c5)F)F)CC3O

Canonical_SMILES O[C@@H]1C[C@@]2(CCC[N@H+](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/p+1/fC25H26F2NO2/h28H/q+1

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/p+1/t23-,25-/m1/s1

AuxInfo 1/1/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/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:8.9977,.3879,0;8.0132,.563,0;9.3384,-.5523,0;7.3693,-.2021,0;9.0351,-2.2576,0;8.3912,-3.0227,0;;-.8675,.4975,0;.8675,1.5027,0;8.6945,-1.3174,0;7.7099,-1.1423,0;7.4067,-2.8476,0;.8675,.4975,0;7.066,-1.9074,0;-.8675,1.5027,0;0,2.0104,0;3.8091,-3.0875,0;4.7937,-3.2626,0;5.7782,-3.4377,0;3.4685,-2.1473,0;5.0969,-1.5573,0;6.7628,-3.6127,0;5.4376,-2.4975,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;6.0815,-1.7324,0;7.6281,-4.114,0;-1.735,2.0001,0;0,3.0104,0;9.3197,.7705,0;7.8428,1.0331,0;9.8307,-.6398,0;6.877,-.1146,0;9.5274,-2.3451,0;8.5616,-3.4928,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.2263,-3.5132,0;4.622,-3.7322,0;5.7775,-3.9377,0;5.2857,-3.5238,0;3.0351,-2.3967,0;3.1476,-1.7638,0;5.0977,-1.0573,0;5.5895,-1.4712,0;6.5911,-4.0823,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;7.6274,-4.614,0;4.2841,-.9126,0;

Duplicates CHEMBL5191250_s0_p7;CHEMBL5196643_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.sdf

Formula	C₂₅H₂₆F₂NO₂
MW	410.49
InChIKey	ZSMACMLOJMWOQK-WFQFAWOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.1633
PSA	33.9
MR	118.204
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.71025
PM7_Total_Energy_ev	-5123.03005
PM7_Electronic_Energy_ev	-41609.05948
PM7_Dipole_Debye	6.91221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	415.83
PM7_COSMO_Volue_cubic_ang	489.2
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-7.415
PM7_Electronigativity_ev	7.415
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	7.93852512272596
OPENEYE_Name	(1'~{S},2~{R},4~{R})-1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,3'-piperidin-1-ium]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CCC[NH+](C4)CCc5ccc(c(c5)F)F)CC3O
Canonical_SMILES	O[C@@H]1C[C@@]2(CCC[N@H+](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/p+1/fC25H26F2NO2/h28H/q+1
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/p+1/t23-,25-/m1/s1
AuxInfo	1/1/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/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:8.9977,.3879,0;8.0132,.563,0;9.3384,-.5523,0;7.3693,-.2021,0;9.0351,-2.2576,0;8.3912,-3.0227,0;;-.8675,.4975,0;.8675,1.5027,0;8.6945,-1.3174,0;7.7099,-1.1423,0;7.4067,-2.8476,0;.8675,.4975,0;7.066,-1.9074,0;-.8675,1.5027,0;0,2.0104,0;3.8091,-3.0875,0;4.7937,-3.2626,0;5.7782,-3.4377,0;3.4685,-2.1473,0;5.0969,-1.5573,0;6.7628,-3.6127,0;5.4376,-2.4975,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;6.0815,-1.7324,0;7.6281,-4.114,0;-1.735,2.0001,0;0,3.0104,0;9.3197,.7705,0;7.8428,1.0331,0;9.8307,-.6398,0;6.877,-.1146,0;9.5274,-2.3451,0;8.5616,-3.4928,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.2263,-3.5132,0;4.622,-3.7322,0;5.7775,-3.9377,0;5.2857,-3.5238,0;3.0351,-2.3967,0;3.1476,-1.7638,0;5.0977,-1.0573,0;5.5895,-1.4712,0;6.5911,-4.0823,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;7.6274,-4.614,0;4.2841,-.9126,0;
Duplicates	CHEMBL5191250_s0_p7;CHEMBL5196643_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191250_s0_p7.sdf