CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6719_m1_p7 (3007)

Formula C₁₇H₁₇F₆N₂O

MW 379.33

InChIKey XEEQGYMUWCZPDN-KHBXUOODNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.9909

PSA 49.73

MR 87.4752

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.89409

PM7_Total_Energy_ev -5773.4055

PM7_Electronic_Energy_ev -39647.85436

PM7_Dipole_Debye 24.66527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.784

PM7_LUMO_Energy_ev -4.894

PM7_COSMO_Area_square_ang 342.36

PM7_COSMO_Volue_cubic_ang 406.79

PM7_Electron_Affinity_ev 4.894

PM7_Ionization_Energy_ev 12.784

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -8.839

PM7_Electronigativity_ev 8.839

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 9.902144613434727

OPENEYE_Name (~{S})-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2~{R})-piperidin-1-ium-2-yl]methanol

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCC[NH2+]3)O

Canonical_SMILES O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)[C@H]1CCCC[NH2+]1

InChI 1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/fC17H17F6N2O/h24H/q+1

InChI_3D 1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,12,13,4,5,7,6,14,9,8,15,16,17,21,22,23,24,25,26,19,18,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;s10;s10;s11;s12;s7s14;s6;s9;s8d9;s13s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s20;s19;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.2845,-4.9635,0;1.2995,-4.7911,0;2.9308,-4.2004,0;.9572,-3.846,0;2.5886,-3.2553,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;1.6,-3.0733,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.7169,-5.2147,0;2.1132,-5.4333,0;1.2996,-5.2911,0;.807,-4.8776,0;3.3645,-3.9515,0;3.2508,-4.5846,0;.5243,-4.0961,0;.635,-3.4637,0;3.0813,-3.1702,0;2.0983,-1.5025,0;1.1669,-2.8234,0;3.8459,-1.9453,0;1.7727,-2.604,0;

Duplicates ChEBI6719_m1_p7;ChEBI63681_s0_p7;ChEBI63684_p7;ChEBI63687_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.sdf

Formula	C₁₇H₁₇F₆N₂O
MW	379.33
InChIKey	XEEQGYMUWCZPDN-KHBXUOODNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.9909
PSA	49.73
MR	87.4752
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.89409
PM7_Total_Energy_ev	-5773.4055
PM7_Electronic_Energy_ev	-39647.85436
PM7_Dipole_Debye	24.66527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.784
PM7_LUMO_Energy_ev	-4.894
PM7_COSMO_Area_square_ang	342.36
PM7_COSMO_Volue_cubic_ang	406.79
PM7_Electron_Affinity_ev	4.894
PM7_Ionization_Energy_ev	12.784
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-8.839
PM7_Electronigativity_ev	8.839
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	9.902144613434727
OPENEYE_Name	(~{S})-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2~{R})-piperidin-1-ium-2-yl]methanol
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3CCCC[NH2+]3)O
Canonical_SMILES	O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)[C@H]1CCCC[NH2+]1
InChI	1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/fC17H17F6N2O/h24H/q+1
InChI_3D	1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,12,13,4,5,7,6,14,9,8,15,16,17,21,22,23,24,25,26,19,18,20/E:(18,19,20)(21,22,23)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;s10;s10;s11;s12;s7s14;s6;s9;s8d9;s13s14;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s20;s19;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.2845,-4.9635,0;1.2995,-4.7911,0;2.9308,-4.2004,0;.9572,-3.846,0;2.5886,-3.2553,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;1.6,-3.0733,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.7169,-5.2147,0;2.1132,-5.4333,0;1.2996,-5.2911,0;.807,-4.8776,0;3.3645,-3.9515,0;3.2508,-4.5846,0;.5243,-4.0961,0;.635,-3.4637,0;3.0813,-3.1702,0;2.0983,-1.5025,0;1.1669,-2.8234,0;3.8459,-1.9453,0;1.7727,-2.604,0;
Duplicates	ChEBI6719_m1_p7;ChEBI63681_s0_p7;ChEBI63684_p7;ChEBI63687_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6719_m1_p7.sdf