CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07520_p7 (6978)

Formula C₁₉H₂₇F₄N₄O₄S

MW 483.51

InChIKey BJIKKEHGGYGGIX-MDSBOYCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.7405

PSA 123.76

MR 111.679

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.49395

PM7_Total_Energy_ev -6656.86981

PM7_Electronic_Energy_ev -56769.32032

PM7_Dipole_Debye 13.55193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.313

PM7_LUMO_Energy_ev -2.998

PM7_COSMO_Area_square_ang 416.49

PM7_COSMO_Volue_cubic_ang 531.73

PM7_Electron_Affinity_ev 2.998

PM7_Ionization_Energy_ev 12.313

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -7.6555

PM7_Electronigativity_ev 7.6555

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 6.291645759527643

OPENEYE_Name [1-[[(2~{R})-3-morpholinosulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]cyclopropyl]methylammonium

SMILES c1cc(ccc1C(C(F)(F)F)NC(C(=O)NC2(CC2)C[NH3+])CS(=O)(=O)N3CCOCC3)F

Canonical_SMILES [NH3+]CC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F

InChI 1/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/p+1/fC19H27F4N4O4S/h24,26H/q+1

InChI_3D 1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,12,13,16,15,5,6,18,17,7,14,19,28,29,30,31,21,23,22,20,24,25,26,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCNN+NNOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s10;s11;s8s9;s14;;s5;s7s16;s17;s10s11;s15;s7s14;s17s18;d7;;;s12s13;s6;s19;s19;s19;s16s20d25d26;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s21;s21;s22;s23;s21;/rC:.374,-7.3776,0;1.8765,-6.5101,0;.8766,-8.2482,0;2.3791,-7.3807,0;.8765,-6.513,0;1.8817,-8.2541,0;1.8675,-3.4975,0;5.0585,-4.0195,0;4.2922,-3.377,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1175,-4.3635,0;4.4226,-6.0867,0;.8675,-2.4975,0;.0015,-4.9975,0;.8675,-3.4975,0;-.8645,-5.4975,0;.8675,-.4975,0;4.597,-7.0714,0;2.3675,-4.3635,0;.8675,-4.4975,0;2.3675,-2.6315,0;-.1325,-1.4975,0;1.8675,-1.4975,0;.8675,1.5129,0;2.3817,-9.1201,0;-1.3645,-4.6315,0;-.3645,-6.3635,0;-1.7306,-5.9975,0;.8675,-1.4975,0;-.126,-7.3769,0;2.1259,-6.0768,0;.6253,-8.6804,0;2.8791,-7.3792,0;5.4413,-3.6978,0;5.3089,-4.4522,0;3.8224,-3.2058,0;4.5422,-2.944,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.915,-5.9995,0;3.9303,-6.1739,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.2485,-4.5645,0;.3675,-3.4975,0;5.0893,-6.9842,0;4.1047,-7.1586,0;2.1175,-4.7965,0;1.3005,-4.7475,0;4.6842,-7.5637,0;

Duplicates DB07520_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.sdf

Formula	C₁₉H₂₇F₄N₄O₄S
MW	483.51
InChIKey	BJIKKEHGGYGGIX-MDSBOYCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.7405
PSA	123.76
MR	111.679
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.49395
PM7_Total_Energy_ev	-6656.86981
PM7_Electronic_Energy_ev	-56769.32032
PM7_Dipole_Debye	13.55193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.313
PM7_LUMO_Energy_ev	-2.998
PM7_COSMO_Area_square_ang	416.49
PM7_COSMO_Volue_cubic_ang	531.73
PM7_Electron_Affinity_ev	2.998
PM7_Ionization_Energy_ev	12.313
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-7.6555
PM7_Electronigativity_ev	7.6555
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	6.291645759527643
OPENEYE_Name	[1-[[(2~{R})-3-morpholinosulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]cyclopropyl]methylammonium
SMILES	c1cc(ccc1C(C(F)(F)F)NC(C(=O)NC2(CC2)C[NH3+])CS(=O)(=O)N3CCOCC3)F
Canonical_SMILES	[NH3+]CC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F
InChI	1/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/p+1/fC19H27F4N4O4S/h24,26H/q+1
InChI_3D	1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,12,13,16,15,5,6,18,17,7,14,19,28,29,30,31,21,23,22,20,24,25,26,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCNN+NNOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s10;s11;s8s9;s14;;s5;s7s16;s17;s10s11;s15;s7s14;s17s18;d7;;;s12s13;s6;s19;s19;s19;s16s20d25d26;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s21;s21;s22;s23;s21;/rC:.374,-7.3776,0;1.8765,-6.5101,0;.8766,-8.2482,0;2.3791,-7.3807,0;.8765,-6.513,0;1.8817,-8.2541,0;1.8675,-3.4975,0;5.0585,-4.0195,0;4.2922,-3.377,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1175,-4.3635,0;4.4226,-6.0867,0;.8675,-2.4975,0;.0015,-4.9975,0;.8675,-3.4975,0;-.8645,-5.4975,0;.8675,-.4975,0;4.597,-7.0714,0;2.3675,-4.3635,0;.8675,-4.4975,0;2.3675,-2.6315,0;-.1325,-1.4975,0;1.8675,-1.4975,0;.8675,1.5129,0;2.3817,-9.1201,0;-1.3645,-4.6315,0;-.3645,-6.3635,0;-1.7306,-5.9975,0;.8675,-1.4975,0;-.126,-7.3769,0;2.1259,-6.0768,0;.6253,-8.6804,0;2.8791,-7.3792,0;5.4413,-3.6978,0;5.3089,-4.4522,0;3.8224,-3.2058,0;4.5422,-2.944,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.915,-5.9995,0;3.9303,-6.1739,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.2485,-4.5645,0;.3675,-3.4975,0;5.0893,-6.9842,0;4.1047,-7.1586,0;2.1175,-4.7965,0;1.3005,-4.7475,0;4.6842,-7.5637,0;
Duplicates	DB07520_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p7.sdf