CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06608_s0_p0 (5948)

Formula C₂₄H₂₈F₃N₃O₃

MW 463.5

InChIKey LBHLFPGPEGDCJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 6.6841

PSA 78.63

MR 122.452

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.96701

PM7_Total_Energy_ev -6166.93173

PM7_Electronic_Energy_ev -52898.13406

PM7_Dipole_Debye 3.62596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.777

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 460.3

PM7_COSMO_Volue_cubic_ang 547.14

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 7.777

PM7_Energy_Gap_ev 6.962

PM7_Global_Hardness_ev 3.481

PM7_Global_Softness_ev 0.2872737719046251

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -0.87025

PM7_Electrophilicity_ev 2.650907210571675

OPENEYE_Name (4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine

SMILES c1cc(cc(c1)Oc2c3c(cc(nc3c(cc2OC)NC(C)CCCN)OC)C)C(F)(F)F

Canonical_SMILES NCCC[C@@H](Nc1cc(OC)c(c2c1nc(OC)cc2C)Oc1cccc(c1)C(F)(F)F)C

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

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/t15-/m0/s1

AuxInfo 1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6028,3.5185,0;-1.732,-.0025,0;4.3588,2.4968,0;.7367,4.7506,0;1.2367,3.8845,0;.2367,5.6166,0;1.7367,3.0185,0;-1.5181,-4.8846,0;2.6125,1.5125,0;-.2633,6.4826,0;.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;2.3528,3.9515,0;2.8528,3.0855,0;3.0358,3.7685,0;-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;1.1697,5.0006,0;.3037,4.5006,0;1.6697,4.1345,0;.8037,3.6345,0;.6697,5.8666,0;-.1963,5.3666,0;1.9867,2.5855,0;-.0133,6.9156,0;-.7633,6.4826,0;.4377,2.7685,0;

Duplicates DB06608_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.sdf

Formula	C₂₄H₂₈F₃N₃O₃
MW	463.5
InChIKey	LBHLFPGPEGDCJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	6.6841
PSA	78.63
MR	122.452
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.96701
PM7_Total_Energy_ev	-6166.93173
PM7_Electronic_Energy_ev	-52898.13406
PM7_Dipole_Debye	3.62596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.777
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	460.3
PM7_COSMO_Volue_cubic_ang	547.14
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	7.777
PM7_Energy_Gap_ev	6.962
PM7_Global_Hardness_ev	3.481
PM7_Global_Softness_ev	0.2872737719046251
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-0.87025
PM7_Electrophilicity_ev	2.650907210571675
OPENEYE_Name	(4~{S})-~{N}4-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]pentane-1,4-diamine
SMILES	c1cc(cc(c1)Oc2c3c(cc(nc3c(cc2OC)NC(C)CCCN)OC)C)C(F)(F)F
Canonical_SMILES	NCCC[C@@H](Nc1cc(OC)c(c2c1nc(OC)cc2C)Oc1cccc(c1)C(F)(F)F)C
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
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/t15-/m0/s1
AuxInfo	1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6028,3.5185,0;-1.732,-.0025,0;4.3588,2.4968,0;.7367,4.7506,0;1.2367,3.8845,0;.2367,5.6166,0;1.7367,3.0185,0;-1.5181,-4.8846,0;2.6125,1.5125,0;-.2633,6.4826,0;.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;2.3528,3.9515,0;2.8528,3.0855,0;3.0358,3.7685,0;-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;1.1697,5.0006,0;.3037,4.5006,0;1.6697,4.1345,0;.8037,3.6345,0;.6697,5.8666,0;-.1963,5.3666,0;1.9867,2.5855,0;-.0133,6.9156,0;-.7633,6.4826,0;.4377,2.7685,0;
Duplicates	DB06608_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06608_s0_p0.sdf