CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5091_m1_s0_p0 (2140)

Formula C₁₇H₂₀F₆N₂O₃

MW 414.36

InChIKey DJBNUMBKLMJRSA-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.1604

PSA 59.59

MR 91.0559

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.04657

PM7_Total_Energy_ev -6411.43496

PM7_Electronic_Energy_ev -43987.65643

PM7_Dipole_Debye 2.91135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 393.22

PM7_COSMO_Volue_cubic_ang 444.68

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.2632828144458284

OPENEYE_Name ~{N}-[[(2~{S})-2-piperidyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

SMILES c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F

Canonical_SMILES O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[C@@H]1CCCCN1

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)/f/h25H

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)/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:48cCCCCCCCCCCCCCCCCCNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;2.311,4.168,0;

Duplicates ChEBI5091_m1_s0_p0;ChEBI75984_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.sdf

Formula	C₁₇H₂₀F₆N₂O₃
MW	414.36
InChIKey	DJBNUMBKLMJRSA-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.1604
PSA	59.59
MR	91.0559
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.04657
PM7_Total_Energy_ev	-6411.43496
PM7_Electronic_Energy_ev	-43987.65643
PM7_Dipole_Debye	2.91135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	393.22
PM7_COSMO_Volue_cubic_ang	444.68
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.2632828144458284
OPENEYE_Name	~{N}-[[(2~{S})-2-piperidyl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILES	c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F
Canonical_SMILES	O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NC[C@@H]1CCCCN1
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)/f/h25H
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)/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:48cCCCCCCCCCCCCCCCCCNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;2.311,4.168,0;
Duplicates	ChEBI5091_m1_s0_p0;ChEBI75984_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5091_m1_s0_p0.sdf