CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06670 (5993)

Formula C₂₅H₂₇F₄N₃O₃S

MW 525.57

InChIKey FWIVDMJALNEADT-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.49188

PSA 107.44

MR 126.571

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.53534

PM7_Total_Energy_ev -6918.59685

PM7_Electronic_Energy_ev -59361.56772

PM7_Dipole_Debye 6.65135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 493.91

PM7_COSMO_Volue_cubic_ang 605.44

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -5.5335

PM7_Electronigativity_ev 5.5335

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 3.4462152222847497

OPENEYE_Name (2~{S})-~{N}-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1~{S})-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

SMILES C(#N)C1(CC1)NC(=O)C(CC(C)(C)F)NC(c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES N#CC1(CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

AuxInfo 1/1/N:18,19,20,2,3,6,7,4,5,8,9,15,16,21,1,10,11,12,13,23,22,14,24,17,25,32,33,34,35,26,28,27,29,30,31,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28,29)(34,35)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5s10;s6d7;s8d9;;;s15;s1s15s16;;;;;s12;s14s21;s18s19s21;s22;t1;s14s17;s22s23;d14;;;s24;s25;s25;s25;s13s20d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-2.9399,6.8832,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-2,5.4925,0;-2.1725,8.2114,0;-1.233,7.8691,0;-2,7.2245,0;-2.7321,2.7604,0;-3.7321,4.4925,0;1,-4.7604,0;-2.366,4.1264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;-3.8799,6.5418,0;-1.5,6.3585,0;-1,3.7604,0;-3,5.4925,0;0,-5.7604,0;-1,-4.7604,0;-4.0981,3.1264,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-2.0854,8.7038,0;-2.6725,8.212,0;-.8498,7.5478,0;-.983,8.3021,0;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-4.1651,4.2425,0;-3.299,4.7425,0;-3.9821,4.9255,0;1,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;-2.116,3.6934,0;-2.616,4.5594,0;0,4.2604,0;-1.067,4.8764,0;-1,6.3585,0;-1.25,3.3274,0;

Duplicates DB06670

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.sdf

Formula	C₂₅H₂₇F₄N₃O₃S
MW	525.57
InChIKey	FWIVDMJALNEADT-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.49188
PSA	107.44
MR	126.571
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.53534
PM7_Total_Energy_ev	-6918.59685
PM7_Electronic_Energy_ev	-59361.56772
PM7_Dipole_Debye	6.65135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	493.91
PM7_COSMO_Volue_cubic_ang	605.44
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-5.5335
PM7_Electronigativity_ev	5.5335
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	3.4462152222847497
OPENEYE_Name	(2~{S})-~{N}-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1~{S})-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILES	C(#N)C1(CC1)NC(=O)C(CC(C)(C)F)NC(c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@H](CC(F)(C)C)N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
AuxInfo	1/1/N:18,19,20,2,3,6,7,4,5,8,9,15,16,21,1,10,11,12,13,23,22,14,24,17,25,32,33,34,35,26,28,27,29,30,31,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28,29)(34,35)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5s10;s6d7;s8d9;;;s15;s1s15s16;;;;;s12;s14s21;s18s19s21;s22;t1;s14s17;s22s23;d14;;;s24;s25;s25;s25;s13s20d30d31;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s27;s28;/rC:-2.9399,6.8832,0;-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-2,5.4925,0;-2.1725,8.2114,0;-1.233,7.8691,0;-2,7.2245,0;-2.7321,2.7604,0;-3.7321,4.4925,0;1,-4.7604,0;-2.366,4.1264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;-3.8799,6.5418,0;-1.5,6.3585,0;-1,3.7604,0;-3,5.4925,0;0,-5.7604,0;-1,-4.7604,0;-4.0981,3.1264,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-2.0854,8.7038,0;-2.6725,8.212,0;-.8498,7.5478,0;-.983,8.3021,0;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-4.1651,4.2425,0;-3.299,4.7425,0;-3.9821,4.9255,0;1,-4.2604,0;1,-5.2604,0;1.5,-4.7604,0;-2.116,3.6934,0;-2.616,4.5594,0;0,4.2604,0;-1.067,4.8764,0;-1,6.3585,0;-1.25,3.3274,0;
Duplicates	DB06670
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06670.sdf