CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102410_m2_s0_p7 (2561)

Formula C₁₉H₂₅F₆N₂O

MW 411.42

InChIKey CNSPJJFGJOEEIG-NBUSKORUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.4822

PSA 45.71

MR 98.5806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.69849

PM7_Total_Energy_ev -6129.58554

PM7_Electronic_Energy_ev -44750.44334

PM7_Dipole_Debye 13.62276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.565

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 389.49

PM7_COSMO_Volue_cubic_ang 464.63

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 12.565

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -8.0855

PM7_Electronigativity_ev 8.0855

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 7.297166006250698

OPENEYE_Name ~{N}-[[(2~{R})-piperidin-1-ium-2-yl]methyl]-2,5-bis(3,3,3-trifluoropropyl)benzamide

SMILES c1cc(c(cc1CCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)CCC(F)(F)F

Canonical_SMILES O=C(c1cc(CCC(F)(F)F)ccc1CCC(F)(F)F)NC[C@H]1CCCC[NH2+]1

InChI 1/C19H24F6N2O/c20-18(21,22)8-6-13-4-5-14(7-9-19(23,24)25)16(11-13)17(28)27-12-15-3-1-2-10-26-15/h4-5,11,15,26H,1-3,6-10,12H2,(H,27,28)/p+1/fC19H25F6N2O/h26-27H/q+1

InChI_3D 1S/C19H24F6N2O/c20-18(21,22)8-6-13-4-5-14(7-9-19(23,24)25)16(11-13)17(28)27-12-15-3-1-2-10-26-15/h4-5,11,15,26H,1-3,6-10,12H2,(H,27,28)/p+1/t15-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,13,14,16,17,11,3,15,5,6,12,4,7,18,19,23,24,25,26,27,28,20,21,22/E:(20,21,22)(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s8;s8;s9;s10;s5;s6;s12;s13;s14;s16;s17;s11s12;s7s15;d7;s18;s18;s18;s19;s19;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s20;/rC:2.2258,7.6684,0;1.2346,7.5007,0;2.5153,5.9578,0;1.5242,5.79,0;2.861,6.8961,0;.8788,6.5607,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.847,7.063,0;-.1072,6.3938,0;1.4725,3.1448,0;4.833,7.2299,0;-1.0931,6.2269,0;5.819,7.3967,0;-2.0791,6.0601,0;0,2.0104,0;1.8182,4.0831,0;.193,4.6819,0;5.9858,6.4107,0;5.6521,8.3827,0;6.805,7.5636,0;-2.246,7.0461,0;-1.9123,5.0741,0;-3.0651,5.8932,0;2.4007,8.1369,0;.917,7.8869,0;2.8346,5.573,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.9304,6.57,0;3.7636,7.556,0;-.1906,6.8868,0;-.0237,5.9008,0;1.0033,3.3177,0;1.9417,2.9719,0;4.9164,6.7369,0;4.7496,7.7228,0;-1.1766,6.7199,0;-1.0097,5.7339,0;-.3221,2.3928,0;2.311,4.168,0;.3221,2.3928,0;

Duplicates CHEMBL102410_m2_s0_p7;CHEMBL1179841_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.sdf

Formula	C₁₉H₂₅F₆N₂O
MW	411.42
InChIKey	CNSPJJFGJOEEIG-NBUSKORUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.4822
PSA	45.71
MR	98.5806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.69849
PM7_Total_Energy_ev	-6129.58554
PM7_Electronic_Energy_ev	-44750.44334
PM7_Dipole_Debye	13.62276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.565
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	389.49
PM7_COSMO_Volue_cubic_ang	464.63
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	12.565
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-8.0855
PM7_Electronigativity_ev	8.0855
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	7.297166006250698
OPENEYE_Name	~{N}-[[(2~{R})-piperidin-1-ium-2-yl]methyl]-2,5-bis(3,3,3-trifluoropropyl)benzamide
SMILES	c1cc(c(cc1CCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)CCC(F)(F)F
Canonical_SMILES	O=C(c1cc(CCC(F)(F)F)ccc1CCC(F)(F)F)NC[C@H]1CCCC[NH2+]1
InChI	1/C19H24F6N2O/c20-18(21,22)8-6-13-4-5-14(7-9-19(23,24)25)16(11-13)17(28)27-12-15-3-1-2-10-26-15/h4-5,11,15,26H,1-3,6-10,12H2,(H,27,28)/p+1/fC19H25F6N2O/h26-27H/q+1
InChI_3D	1S/C19H24F6N2O/c20-18(21,22)8-6-13-4-5-14(7-9-19(23,24)25)16(11-13)17(28)27-12-15-3-1-2-10-26-15/h4-5,11,15,26H,1-3,6-10,12H2,(H,27,28)/p+1/t15-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,13,14,16,17,11,3,15,5,6,12,4,7,18,19,23,24,25,26,27,28,20,21,22/E:(20,21,22)(23,24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s8;s8;s9;s10;s5;s6;s12;s13;s14;s16;s17;s11s12;s7s15;d7;s18;s18;s18;s19;s19;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s20;/rC:2.2258,7.6684,0;1.2346,7.5007,0;2.5153,5.9578,0;1.5242,5.79,0;2.861,6.8961,0;.8788,6.5607,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.847,7.063,0;-.1072,6.3938,0;1.4725,3.1448,0;4.833,7.2299,0;-1.0931,6.2269,0;5.819,7.3967,0;-2.0791,6.0601,0;0,2.0104,0;1.8182,4.0831,0;.193,4.6819,0;5.9858,6.4107,0;5.6521,8.3827,0;6.805,7.5636,0;-2.246,7.0461,0;-1.9123,5.0741,0;-3.0651,5.8932,0;2.4007,8.1369,0;.917,7.8869,0;2.8346,5.573,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.9304,6.57,0;3.7636,7.556,0;-.1906,6.8868,0;-.0237,5.9008,0;1.0033,3.3177,0;1.9417,2.9719,0;4.9164,6.7369,0;4.7496,7.7228,0;-1.1766,6.7199,0;-1.0097,5.7339,0;-.3221,2.3928,0;2.311,4.168,0;.3221,2.3928,0;
Duplicates	CHEMBL102410_m2_s0_p7;CHEMBL1179841_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102410_m2_s0_p7.sdf