CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15319 (12380)

Formula C₂₆H₂₉FN₆O₇S₂

MW 620.67

InChIKey QGYZPMXIVNIGKA-WBLIAONVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.88

logP 4.6437

PSA 225.24

MR 150.695

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.16289

PM7_Total_Energy_ev -7586.0892

PM7_Electronic_Energy_ev -74642.01222

PM7_Dipole_Debye 3.45349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 529.56

PM7_COSMO_Volue_cubic_ang 699.48

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.693517515923567

OPENEYE_Name (2~{S})-3-[4-(2-fluoroethoxy)phenyl]-2-[[(2~{S})-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)n2cc(nn2)COc3ccc4c(c3)sc(n4)S(=O)(=O)N)OCCF

Canonical_SMILES FCCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](n1nnc(c1)COc1ccc2c(c1)sc(n2)S(=O)(=O)N)C(C)C

InChI 1/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/f/h29,35H,28H2

InChI_3D 1S/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/t21-,23-/m0/s1

AuxInfo 1/1/N:18,19,1,2,4,5,6,3,23,22,20,7,8,21,26,9,14,11,12,10,25,13,24,16,17,15,40,31,32,27,28,29,30,33,34,37,35,36,39,38,41,42/E:(1,2)(3,4)(5,6)(35,36)(37,38)/F:18,19,1,2,4,5,6,3,23,22,20,7,8,21,26,9,14,11,12,10,25,13,24,16,17,15,40,31,32,27,28,29,30,33,37,34,35,36,39,38,41,42/E:(1,2)(3,4)(5,6)(37,38)/CRV:42.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8;;;;;;s9;s14;;s22;s16;s17s20;s18s19s24;s10d15;s14;d28;s8s24s29;;s16s25;d16;d17;;;s17;s12s21;s11s22;s23;s13s15;s15s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;s31;s32;s37;/rC:1.0249,10.2064,0;2.0528,8.8087,0;.868,-.4978,0;1.8347,10.8019,0;2.8626,9.4042,0;;.868,1.5138,0;-1.6833,4.0896,0;1.1381,9.2128,0;1.736,-.0012,0;2.7577,10.4039,0;0,1.0058,0;1.736,1.0058,0;-.8734,3.5032,0;3.2858,.5023,0;-1.1684,6.4415,0;-1.0656,8.8335,0;-3.3721,6.0622,0;-3.5852,4.6641,0;.3325,8.6203,0;-.8705,2.5032,0;3.453,11.9902,0;3.3427,12.9841,0;-1.974,5.849,0;-.4731,8.0279,0;-2.7796,5.2566,0;2.6938,-.3125,0;-.0657,4.0953,0;-.377,5.0473,0;-1.3815,5.0434,0;5.2858,.5024,0;-1.2787,7.4354,0;-.2525,6.0401,0;-.6641,9.7493,0;4.2857,1.5024,0;4.2859,-.4976,0;-2.0595,8.7232,0;-.8675,1.5032,0;3.5633,10.9963,0;3.2324,13.978,0;2.6938,1.3169,0;4.2858,.5024,0;.5667,10.4064,0;2.1073,8.3116,0;.8677,-.9978,0;1.7781,11.2987,0;3.32,9.2022,0;-.4327,-.2506,0;.868,2.0138,0;-2.1581,3.9329,0;-2.9693,6.3584,0;-3.7749,5.7659,0;-3.6683,6.465,0;-3.289,4.2613,0;-3.8814,5.0669,0;-3.988,4.3679,0;.6287,8.2175,0;.0363,9.0231,0;-1.3705,2.5018,0;-.3705,2.5047,0;3.9499,12.0454,0;2.956,11.9351,0;2.8457,12.929,0;3.8396,13.0393,0;-2.2702,6.2518,0;-.1769,7.6251,0;-2.4834,4.8538,0;5.5358,.9354,0;5.5358,.0694,0;-1.7366,7.6361,0;-2.3557,9.126,0;

Duplicates DB15319

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.sdf

Formula	C₂₆H₂₉FN₆O₇S₂
MW	620.67
InChIKey	QGYZPMXIVNIGKA-WBLIAONVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.88
logP	4.6437
PSA	225.24
MR	150.695
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.16289
PM7_Total_Energy_ev	-7586.0892
PM7_Electronic_Energy_ev	-74642.01222
PM7_Dipole_Debye	3.45349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	529.56
PM7_COSMO_Volue_cubic_ang	699.48
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.693517515923567
OPENEYE_Name	(2~{S})-3-[4-(2-fluoroethoxy)phenyl]-2-[[(2~{S})-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)n2cc(nn2)COc3ccc4c(c3)sc(n4)S(=O)(=O)N)OCCF
Canonical_SMILES	FCCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](n1nnc(c1)COc1ccc2c(c1)sc(n2)S(=O)(=O)N)C(C)C
InChI	1/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/f/h29,35H,28H2
InChI_3D	1S/C26H29FN6O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)39-10-9-27)33-13-17(31-32-33)14-40-19-7-8-20-22(12-19)41-26(30-20)42(28,37)38/h3-8,12-13,15,21,23H,9-11,14H2,1-2H3,(H,29,34)(H,35,36)(H2,28,37,38)/t21-,23-/m0/s1
AuxInfo	1/1/N:18,19,1,2,4,5,6,3,23,22,20,7,8,21,26,9,14,11,12,10,25,13,24,16,17,15,40,31,32,27,28,29,30,33,34,37,35,36,39,38,41,42/E:(1,2)(3,4)(5,6)(35,36)(37,38)/F:18,19,1,2,4,5,6,3,23,22,20,7,8,21,26,9,14,11,12,10,25,13,24,16,17,15,40,31,32,27,28,29,30,33,37,34,35,36,39,38,41,42/E:(1,2)(3,4)(5,6)(37,38)/CRV:42.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8;;;;;;s9;s14;;s22;s16;s17s20;s18s19s24;s10d15;s14;d28;s8s24s29;;s16s25;d16;d17;;;s17;s12s21;s11s22;s23;s13s15;s15s31d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;s31;s32;s37;/rC:1.0249,10.2064,0;2.0528,8.8087,0;.868,-.4978,0;1.8347,10.8019,0;2.8626,9.4042,0;;.868,1.5138,0;-1.6833,4.0896,0;1.1381,9.2128,0;1.736,-.0012,0;2.7577,10.4039,0;0,1.0058,0;1.736,1.0058,0;-.8734,3.5032,0;3.2858,.5023,0;-1.1684,6.4415,0;-1.0656,8.8335,0;-3.3721,6.0622,0;-3.5852,4.6641,0;.3325,8.6203,0;-.8705,2.5032,0;3.453,11.9902,0;3.3427,12.9841,0;-1.974,5.849,0;-.4731,8.0279,0;-2.7796,5.2566,0;2.6938,-.3125,0;-.0657,4.0953,0;-.377,5.0473,0;-1.3815,5.0434,0;5.2858,.5024,0;-1.2787,7.4354,0;-.2525,6.0401,0;-.6641,9.7493,0;4.2857,1.5024,0;4.2859,-.4976,0;-2.0595,8.7232,0;-.8675,1.5032,0;3.5633,10.9963,0;3.2324,13.978,0;2.6938,1.3169,0;4.2858,.5024,0;.5667,10.4064,0;2.1073,8.3116,0;.8677,-.9978,0;1.7781,11.2987,0;3.32,9.2022,0;-.4327,-.2506,0;.868,2.0138,0;-2.1581,3.9329,0;-2.9693,6.3584,0;-3.7749,5.7659,0;-3.6683,6.465,0;-3.289,4.2613,0;-3.8814,5.0669,0;-3.988,4.3679,0;.6287,8.2175,0;.0363,9.0231,0;-1.3705,2.5018,0;-.3705,2.5047,0;3.9499,12.0454,0;2.956,11.9351,0;2.8457,12.929,0;3.8396,13.0393,0;-2.2702,6.2518,0;-.1769,7.6251,0;-2.4834,4.8538,0;5.5358,.9354,0;5.5358,.0694,0;-1.7366,7.6361,0;-2.3557,9.126,0;
Duplicates	DB15319
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15319.sdf