CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100891_s0_p7 (937)

Formula C₂₂H₂₅F₂N₂O₂

MW 387.45

InChIKey YZFUSZSLQIVBJM-LGXJTVPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8642

PSA 41.82

MR 112.388

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.43396

PM7_Total_Energy_ev -4927.5257

PM7_Electronic_Energy_ev -38642.25146

PM7_Dipole_Debye 8.4017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.438

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 391.09

PM7_COSMO_Volue_cubic_ang 469.91

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 12.438

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -8.1625

PM7_Electronigativity_ev 8.1625

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 7.7916508303122445

OPENEYE_Name 4-[(1~{S},2~{R})-4-(4-fluorobenzoyl)-2-methyl-piperazin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2C)C(=O)c3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@H+]1CCN(C[C@H]1C)C(=O)c1ccc(cc1)F

InChI 1/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/p+1/fC22H25F2N2O2/h25H/q+1

InChI_3D 1S/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:19,21,20,1,2,3,4,5,6,7,8,22,16,15,17,18,9,10,11,12,13,14,27,28,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;;s17;s18;s13;s20;s21;s14s15s17;s16s18s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-1.8526,6.0858,0;-.6481,-2.3726,0;-1.1687,7.9763,0;-2.3892,-3.3778,0;-2.1928,5.1454,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.3397,2.6472,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;1.7334,-1.9976,0;-.8285,8.9166,0;-3.2552,-3.8778,0;-2.9912,6.7602,0;-.5461,5.8756,0;-.2119,-3.622,0;-1.512,-1.3701,0;-2.4804,8.1754,0;-.0332,7.29,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL100891_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.sdf

Formula	C₂₂H₂₅F₂N₂O₂
MW	387.45
InChIKey	YZFUSZSLQIVBJM-LGXJTVPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8642
PSA	41.82
MR	112.388
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.43396
PM7_Total_Energy_ev	-4927.5257
PM7_Electronic_Energy_ev	-38642.25146
PM7_Dipole_Debye	8.4017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.438
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	391.09
PM7_COSMO_Volue_cubic_ang	469.91
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	12.438
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-8.1625
PM7_Electronigativity_ev	8.1625
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	7.7916508303122445
OPENEYE_Name	4-[(1~{S},2~{R})-4-(4-fluorobenzoyl)-2-methyl-piperazin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2C)C(=O)c3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@H+]1CCN(C[C@H]1C)C(=O)c1ccc(cc1)F
InChI	1/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/p+1/fC22H25F2N2O2/h25H/q+1
InChI_3D	1S/C22H24F2N2O2/c1-16-15-26(22(28)18-6-10-20(24)11-7-18)14-13-25(16)12-2-3-21(27)17-4-8-19(23)9-5-17/h4-11,16H,2-3,12-15H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:19,21,20,1,2,3,4,5,6,7,8,22,16,15,17,18,9,10,11,12,13,14,27,28,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;;s17;s18;s13;s20;s21;s14s15s17;s16s18s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-1.8526,6.0858,0;-.6481,-2.3726,0;-1.1687,7.9763,0;-2.3892,-3.3778,0;-2.1928,5.1454,0;.8674,-1.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.3397,2.6472,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;1.7334,-1.9976,0;-.8285,8.9166,0;-3.2552,-3.8778,0;-2.9912,6.7602,0;-.5461,5.8756,0;-.2119,-3.622,0;-1.512,-1.3701,0;-2.4804,8.1754,0;-.0332,7.29,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL100891_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100891_s0_p7.sdf