CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06608_s0_p7 (5949)

Formula C₂₄H₂₉F₃N₃O₃

MW 464.51

InChIKey LBHLFPGPEGDCJG-IBEMQJNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.267

PSA 80.25

MR 123.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.05767

PM7_Total_Energy_ev -6173.86157

PM7_Electronic_Energy_ev -54128.65059

PM7_Dipole_Debye 30.09463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.196

PM7_LUMO_Energy_ev -3.805

PM7_COSMO_Area_square_ang 449.04

PM7_COSMO_Volue_cubic_ang 556.32

PM7_Electron_Affinity_ev 3.805

PM7_Ionization_Energy_ev 10.196

PM7_Energy_Gap_ev 6.391

PM7_Global_Hardness_ev 3.1955

PM7_Global_Softness_ev 0.31294007197621654

PM7_Chemical_Potential_ev -7.0005

PM7_Electronigativity_ev 7.0005

PM7_Back_Donation_Energy_ev -0.798875

PM7_Electrophilicity_ev 7.668127092786731

OPENEYE_Name [(4~{S})-4-[[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]amino]pentyl]ammonium

SMILES c1cc(cc(c1)Oc2c3c(cc(nc3c(cc2OC)NC(C)CCC[NH3+])OC)C)C(F)(F)F

Canonical_SMILES COc1cc(N[C@H](CCC[NH3+])C)c2c(c1Oc1cccc(c1)C(F)(F)F)c(C)cc(n2)OC

InChI 1/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/p+1/fC24H29F3N3O3/h28H/q+1

InChI_3D 1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:16,17,18,19,1,20,21,2,3,22,5,4,6,9,23,8,12,11,13,15,7,10,14,24,31,32,33,26,27,25,29,30,28/E:(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d7;d6s10;d3s4;s6;s7d13;s5;s9;;;;;s20;s20;s17s21;s8;s10d15;s22;s11s23;s12s14;s13s18;s15s19;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s26;/rC:-2.3868,-2.383,0;-2.3828,-3.383,0;-1.5168,-1.8794,0;-.6477,-3.3811,0;3.4805,-.0073,0;0,1.0089,0;1.7371,0,0;-1.5177,-3.8846,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;-.6428,-2.3759,0;;.8707,-.4993,0;3.4848,1.0014,0;2.5983,-1.5053,0;-.8614,3.5185,0;-1.732,-.0025,0;4.3588,2.4968,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;-1.5181,-4.8846,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-.8653,-.5013,0;4.3535,1.4968,0;-.5181,-4.885,0;-2.5181,-4.8842,0;-1.5184,-5.8846,0;-2.8204,-2.1341,0;-2.8156,-3.6334,0;-1.5188,-1.3794,0;-.2152,-3.6319,0;3.9121,-.2597,0;-.4338,1.2576,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.1114,3.0855,0;-.6114,3.9515,0;-1.2944,3.7685,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.8588,2.4994,0;4.8588,2.4941,0;4.3615,2.9968,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.4377,6.2326,0;1.5717,6.7326,0;1.3037,2.7685,0;2.2547,6.9156,0;

Duplicates DB06608_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.sdf

Formula	C₂₄H₂₉F₃N₃O₃
MW	464.51
InChIKey	LBHLFPGPEGDCJG-IBEMQJNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.267
PSA	80.25
MR	123.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.05767
PM7_Total_Energy_ev	-6173.86157
PM7_Electronic_Energy_ev	-54128.65059
PM7_Dipole_Debye	30.09463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.196
PM7_LUMO_Energy_ev	-3.805
PM7_COSMO_Area_square_ang	449.04
PM7_COSMO_Volue_cubic_ang	556.32
PM7_Electron_Affinity_ev	3.805
PM7_Ionization_Energy_ev	10.196
PM7_Energy_Gap_ev	6.391
PM7_Global_Hardness_ev	3.1955
PM7_Global_Softness_ev	0.31294007197621654
PM7_Chemical_Potential_ev	-7.0005
PM7_Electronigativity_ev	7.0005
PM7_Back_Donation_Energy_ev	-0.798875
PM7_Electrophilicity_ev	7.668127092786731
OPENEYE_Name	[(4~{S})-4-[[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]amino]pentyl]ammonium
SMILES	c1cc(cc(c1)Oc2c3c(cc(nc3c(cc2OC)NC(C)CCC[NH3+])OC)C)C(F)(F)F
Canonical_SMILES	COc1cc(N[C@H](CCC[NH3+])C)c2c(c1Oc1cccc(c1)C(F)(F)F)c(C)cc(n2)OC
InChI	1/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/p+1/fC24H29F3N3O3/h28H/q+1
InChI_3D	1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:16,17,18,19,1,20,21,2,3,22,5,4,6,9,23,8,12,11,13,15,7,10,14,24,31,32,33,26,27,25,29,30,28/E:(25,26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d7;d6s10;d3s4;s6;s7d13;s5;s9;;;;;s20;s20;s17s21;s8;s10d15;s22;s11s23;s12s14;s13s18;s15s19;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s26;/rC:-2.3868,-2.383,0;-2.3828,-3.383,0;-1.5168,-1.8794,0;-.6477,-3.3811,0;3.4805,-.0073,0;0,1.0089,0;1.7371,0,0;-1.5177,-3.8846,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;-.6428,-2.3759,0;;.8707,-.4993,0;3.4848,1.0014,0;2.5983,-1.5053,0;-.8614,3.5185,0;-1.732,-.0025,0;4.3588,2.4968,0;1.0047,4.7506,0;.5047,3.8845,0;1.5047,5.6166,0;.0047,3.0185,0;-1.5181,-4.8846,0;2.6125,1.5125,0;2.0047,6.4826,0;.8707,2.5185,0;.8718,-1.4993,0;-.8653,-.5013,0;4.3535,1.4968,0;-.5181,-4.885,0;-2.5181,-4.8842,0;-1.5184,-5.8846,0;-2.8204,-2.1341,0;-2.8156,-3.6334,0;-1.5188,-1.3794,0;-.2152,-3.6319,0;3.9121,-.2597,0;-.4338,1.2576,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.1114,3.0855,0;-.6114,3.9515,0;-1.2944,3.7685,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.8588,2.4994,0;4.8588,2.4941,0;4.3615,2.9968,0;1.4377,4.5006,0;.5717,5.0006,0;.0717,4.1345,0;.9377,3.6345,0;1.9377,5.3666,0;1.0717,5.8666,0;-.2453,2.5855,0;2.4377,6.2326,0;1.5717,6.7326,0;1.3037,2.7685,0;2.2547,6.9156,0;
Duplicates	DB06608_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p7.sdf