CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06624 (5964)

Formula C₂₇H₂₅ClF₃N₃O₂

MW 515.97

InChIKey QLYKJCMUNUWAGO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.45

logP 6.70498

PSA 75.01

MR 131.119

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.45755

PM7_Total_Energy_ev -6467.25945

PM7_Electronic_Energy_ev -58654.60518

PM7_Dipole_Debye 8.49568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 463.66

PM7_COSMO_Volue_cubic_ang 605.71

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.3730914604995816

OPENEYE_Name ~{N}-[(1~{S},2~{S})-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methyl-propyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridyl]oxy]propanamide

SMILES C(#N)c1cccc(c1)C(Cc2ccc(cc2)Cl)C(C)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F

Canonical_SMILES N#Cc1cccc(c1)[C@@H]([C@@H](NC(=O)C(Oc1ccc(cn1)C(F)(F)F)(C)C)C)Cc1ccc(cc1)Cl

InChI 1/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1

AuxInfo 1/1/N:20,21,22,2,3,4,5,6,7,8,9,10,11,23,1,12,25,14,13,15,16,17,24,18,19,27,26,36,33,34,35,28,29,30,31,32/E:(2,3)(7,8)(10,11)(29,30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;s6;d7;;;s1s3d11;s5d6;d4s11;s7d12;s8d9;s10;;;;;s14;s15s23;s20s24;s16;s19s21s22;t1;s12d18;s19s25;d19;s18s27;s26;s26;s26;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s30;/rC:1.1918,9.648,0;-1.4071,9.139,0;-.541,9.6391,0;-1.4041,8.1338,0;1.965,6.7536,0;1.9701,5.0186,0;;2.9702,6.7565,0;2.9753,5.0216,0;-.8675,.4975,0;.3309,8.139,0;.8675,1.5027,0;.3279,9.1442,0;1.4701,5.8846,0;-.5351,7.6287,0;.8675,.4975,0;3.4805,5.8905,0;-.8675,1.5027,0;-2.3915,4.3732,0;-2.5299,5.8728,0;-3.3886,3.3703,0;-1.3886,3.3762,0;.4701,5.8817,0;-.5299,5.8787,0;-1.5299,5.8758,0;1.7328,-.0038,0;-2.3886,3.3732,0;2.0556,10.1518,0;0,2.0104,0;-1.527,4.8758,0;-3.259,4.8707,0;-2.3856,2.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;4.4804,5.8935,0;-1.8404,9.3884,0;-.5425,10.1391,0;-1.8371,7.8838,0;1.7131,7.1855,0;1.7208,4.5852,0;0,-.5,0;3.2176,7.191,0;3.2253,4.5885,0;-1.3001,.2469,0;.7654,7.8915,0;1.3012,1.7514,0;-2.5314,6.3728,0;-2.5284,5.3728,0;-3.0299,5.8713,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-1.39,3.8762,0;-.8886,3.3776,0;.4715,5.3817,0;.4686,6.3817,0;-.5285,5.3787,0;-1.5314,6.3758,0;-1.0932,4.627,0;

Duplicates DB06624

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.sdf

Formula	C₂₇H₂₅ClF₃N₃O₂
MW	515.97
InChIKey	QLYKJCMUNUWAGO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.45
logP	6.70498
PSA	75.01
MR	131.119
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.45755
PM7_Total_Energy_ev	-6467.25945
PM7_Electronic_Energy_ev	-58654.60518
PM7_Dipole_Debye	8.49568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	463.66
PM7_COSMO_Volue_cubic_ang	605.71
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.3730914604995816
OPENEYE_Name	~{N}-[(1~{S},2~{S})-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methyl-propyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridyl]oxy]propanamide
SMILES	C(#N)c1cccc(c1)C(Cc2ccc(cc2)Cl)C(C)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F
Canonical_SMILES	N#Cc1cccc(c1)[C@@H]([C@@H](NC(=O)C(Oc1ccc(cn1)C(F)(F)F)(C)C)C)Cc1ccc(cc1)Cl
InChI	1/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
AuxInfo	1/1/N:20,21,22,2,3,4,5,6,7,8,9,10,11,23,1,12,25,14,13,15,16,17,24,18,19,27,26,36,33,34,35,28,29,30,31,32/E:(2,3)(7,8)(10,11)(29,30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;d5;s6;d7;;;s1s3d11;s5d6;d4s11;s7d12;s8d9;s10;;;;;s14;s15s23;s20s24;s16;s19s21s22;t1;s12d18;s19s25;d19;s18s27;s26;s26;s26;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s30;/rC:1.1918,9.648,0;-1.4071,9.139,0;-.541,9.6391,0;-1.4041,8.1338,0;1.965,6.7536,0;1.9701,5.0186,0;;2.9702,6.7565,0;2.9753,5.0216,0;-.8675,.4975,0;.3309,8.139,0;.8675,1.5027,0;.3279,9.1442,0;1.4701,5.8846,0;-.5351,7.6287,0;.8675,.4975,0;3.4805,5.8905,0;-.8675,1.5027,0;-2.3915,4.3732,0;-2.5299,5.8728,0;-3.3886,3.3703,0;-1.3886,3.3762,0;.4701,5.8817,0;-.5299,5.8787,0;-1.5299,5.8758,0;1.7328,-.0038,0;-2.3886,3.3732,0;2.0556,10.1518,0;0,2.0104,0;-1.527,4.8758,0;-3.259,4.8707,0;-2.3856,2.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;4.4804,5.8935,0;-1.8404,9.3884,0;-.5425,10.1391,0;-1.8371,7.8838,0;1.7131,7.1855,0;1.7208,4.5852,0;0,-.5,0;3.2176,7.191,0;3.2253,4.5885,0;-1.3001,.2469,0;.7654,7.8915,0;1.3012,1.7514,0;-2.5314,6.3728,0;-2.5284,5.3728,0;-3.0299,5.8713,0;-3.39,3.8703,0;-3.3871,2.8703,0;-3.8886,3.3688,0;-1.3871,2.8762,0;-1.39,3.8762,0;-.8886,3.3776,0;.4715,5.3817,0;.4686,6.3817,0;-.5285,5.3787,0;-1.5314,6.3758,0;-1.0932,4.627,0;
Duplicates	DB06624
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06624.sdf