CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08270_p0 (7846)

Formula C₂₂H₂₉F₃N₄O₃S

MW 486.56

InChIKey QPXXBNKMAHUXBB-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 5.9468

PSA 135.69

MR 119.803

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.59421

PM7_Total_Energy_ev -6299.04304

PM7_Electronic_Energy_ev -52519.38854

PM7_Dipole_Debye 4.97892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 477.48

PM7_COSMO_Volue_cubic_ang 567.28

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.34484976076555

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

SMILES c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(C(F)(F)F)NC(C(=O)NCCN)CC(C)C

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

InChI 1/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/f/h28H,27H2

InChI_3D 1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1

AuxInfo 1/1/N:14,15,1,2,5,6,3,4,7,8,17,18,16,21,9,10,11,12,20,19,13,22,30,31,32,23,24,25,26,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;s17;s11;s13s16;s14s15s16;s19;s17;;s13s18;s19s20;d13;;;s22;s22;s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s24;s25;s26;/rC:-.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;-.634,5.1264,0;-2.7321,2.7604,0;-4.0981,3.1264,0;-2.366,4.1264,0;1.0981,7.1264,0;.2321,6.6264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;1.9641,7.6264,0;0,-5.0104,0;-.634,6.1264,0;-1,3.7604,0;.2321,4.6264,0;1,-4.0104,0;-1,-4.0104,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.0104,0;-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;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-3.8481,2.6934,0;-4.3481,3.5594,0;-4.5311,2.8764,0;-2.116,3.6934,0;-2.616,4.5594,0;.8481,7.5594,0;1.3481,6.6934,0;.4821,6.1934,0;-.0179,7.0594,0;0,4.2604,0;-1.75,5.0594,0;-3.4821,4.0594,0;1.9641,8.1264,0;2.3971,7.3764,0;.433,-5.2604,0;-.433,-5.2604,0;-1.067,6.3764,0;-1.25,3.3274,0;

Duplicates DB08270_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.sdf

Formula	C₂₂H₂₉F₃N₄O₃S
MW	486.56
InChIKey	QPXXBNKMAHUXBB-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	5.9468
PSA	135.69
MR	119.803
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.59421
PM7_Total_Energy_ev	-6299.04304
PM7_Electronic_Energy_ev	-52519.38854
PM7_Dipole_Debye	4.97892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	477.48
PM7_COSMO_Volue_cubic_ang	567.28
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.34484976076555
OPENEYE_Name	(2~{S})-~{N}-(2-aminoethyl)-4-methyl-2-[[(1~{S})-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide
SMILES	c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(C(F)(F)F)NC(C(=O)NCCN)CC(C)C
Canonical_SMILES	NCCNC(=O)[C@@H](N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N)CC(C)C
InChI	1/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/f/h28H,27H2
InChI_3D	1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
AuxInfo	1/1/N:14,15,1,2,5,6,3,4,7,8,17,18,16,21,9,10,11,12,20,19,13,22,30,31,32,23,24,25,26,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24,25)(31,32)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;;;s17;s11;s13s16;s14s15s16;s19;s17;;s13s18;s19s20;d13;;;s22;s22;s22;s12s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s24;s24;s25;s26;/rC:-.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;-.634,5.1264,0;-2.7321,2.7604,0;-4.0981,3.1264,0;-2.366,4.1264,0;1.0981,7.1264,0;.2321,6.6264,0;0,3.7604,0;-1.5,4.6264,0;-3.2321,3.6264,0;1,3.7604,0;1.9641,7.6264,0;0,-5.0104,0;-.634,6.1264,0;-1,3.7604,0;.2321,4.6264,0;1,-4.0104,0;-1,-4.0104,0;1,4.7604,0;1,2.7604,0;2,3.7604,0;0,-4.0104,0;-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;-2.299,3.0104,0;-3.1651,2.5104,0;-2.4821,2.3274,0;-3.8481,2.6934,0;-4.3481,3.5594,0;-4.5311,2.8764,0;-2.116,3.6934,0;-2.616,4.5594,0;.8481,7.5594,0;1.3481,6.6934,0;.4821,6.1934,0;-.0179,7.0594,0;0,4.2604,0;-1.75,5.0594,0;-3.4821,4.0594,0;1.9641,8.1264,0;2.3971,7.3764,0;.433,-5.2604,0;-.433,-5.2604,0;-1.067,6.3764,0;-1.25,3.3274,0;
Duplicates	DB08270_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08270_p0.sdf