CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5091_m1_s0_p7 (2141)

Formula C₁₇H₂₁F₆N₂O₃

MW 415.36

InChIKey DJBNUMBKLMJRSA-LYVIIKHZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.3746

PSA 64.17

MR 92.0186

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.51163

PM7_Total_Energy_ev -6418.79098

PM7_Electronic_Energy_ev -45378.57585

PM7_Dipole_Debye 14.41098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.196

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 382.51

PM7_COSMO_Volue_cubic_ang 443.31

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 12.196

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -7.935

PM7_Electronigativity_ev 7.935

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 7.388432879605726

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

SMILES c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)OCC(F)(F)F

Canonical_SMILES O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[C@@H]1CCCC[NH2+]1

InChI 1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1/fC17H21F6N2O3/h24-25H/q+1

InChI_3D 1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,11,3,13,14,15,12,5,4,6,7,16,17,23,24,25,26,27,28,18,19,20,21,22/E:(18,19,20)(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s8;s8;s9;s10;s12;;;s14;s15;s11s12;s7s13;d7;s5s14;s6s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s18;/rC:2.209,7.6746,0;2.8543,6.904,0;.8788,6.5607,0;1.5242,5.79,0;1.2245,7.4991,0;2.5152,5.9578,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-.4025,8.0931,0;4.1422,5.3638,0;-1.3875,7.9204,0;5.1272,5.5365,0;0,2.0104,0;1.8182,4.0831,0;.193,4.6819,0;.5824,8.2658,0;3.1572,5.1911,0;-1.2148,6.9354,0;-1.5602,8.9054,0;-2.3725,7.7477,0;4.9545,6.5214,0;5.2999,4.5515,0;6.1122,5.7091,0;2.3798,8.1446,0;3.3466,6.9918,0;.3862,6.4751,0;.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;1.0033,3.3177,0;1.9417,2.9719,0;-.4889,8.5856,0;-.3162,7.6006,0;4.2286,4.8713,0;4.0559,5.8563,0;-.3221,2.3928,0;2.311,4.168,0;.3221,2.3928,0;

Duplicates ChEBI5091_m1_s0_p7;ChEBI75984_s0_p7;ChEBI76033_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.sdf

Formula	C₁₇H₂₁F₆N₂O₃
MW	415.36
InChIKey	DJBNUMBKLMJRSA-LYVIIKHZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.3746
PSA	64.17
MR	92.0186
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.51163
PM7_Total_Energy_ev	-6418.79098
PM7_Electronic_Energy_ev	-45378.57585
PM7_Dipole_Debye	14.41098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.196
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	382.51
PM7_COSMO_Volue_cubic_ang	443.31
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	12.196
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-7.935
PM7_Electronigativity_ev	7.935
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	7.388432879605726
OPENEYE_Name	~{N}-[[(2~{S})-piperidin-1-ium-2-yl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILES	c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)OCC(F)(F)F
Canonical_SMILES	O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[C@@H]1CCCC[NH2+]1
InChI	1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1/fC17H21F6N2O3/h24-25H/q+1
InChI_3D	1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,11,3,13,14,15,12,5,4,6,7,16,17,23,24,25,26,27,28,18,19,20,21,22/E:(18,19,20)(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s8;s8;s9;s10;s12;;;s14;s15;s11s12;s7s13;d7;s5s14;s6s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s18;s19;s18;/rC:2.209,7.6746,0;2.8543,6.904,0;.8788,6.5607,0;1.5242,5.79,0;1.2245,7.4991,0;2.5152,5.9578,0;1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-.4025,8.0931,0;4.1422,5.3638,0;-1.3875,7.9204,0;5.1272,5.5365,0;0,2.0104,0;1.8182,4.0831,0;.193,4.6819,0;.5824,8.2658,0;3.1572,5.1911,0;-1.2148,6.9354,0;-1.5602,8.9054,0;-2.3725,7.7477,0;4.9545,6.5214,0;5.2999,4.5515,0;6.1122,5.7091,0;2.3798,8.1446,0;3.3466,6.9918,0;.3862,6.4751,0;.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;1.0033,3.3177,0;1.9417,2.9719,0;-.4889,8.5856,0;-.3162,7.6006,0;4.2286,4.8713,0;4.0559,5.8563,0;-.3221,2.3928,0;2.311,4.168,0;.3221,2.3928,0;
Duplicates	ChEBI5091_m1_s0_p7;ChEBI75984_s0_p7;ChEBI76033_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p7.sdf