CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11671_s0_p0_t1 (9373)

Formula C₂₈H₃₄N₅O₂S

MW 504.67

InChIKey SMFXSYMLJDHGIE-DWPATUBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 3.9896

PSA 123.97

MR 147.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.19342

PM7_Total_Energy_ev -5590.3592

PM7_Electronic_Energy_ev -60226.05131

PM7_Dipole_Debye 20.0106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.891

PM7_LUMO_Energy_ev -3.347

PM7_COSMO_Area_square_ang 458.28

PM7_COSMO_Volue_cubic_ang 618.43

PM7_Electron_Affinity_ev 3.347

PM7_Ionization_Energy_ev 10.891

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -7.119

PM7_Electronigativity_ev 7.119

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 6.717942868504772

OPENEYE_Name 3-[[(1~{R})-1-(5-benzyl-3-methyl-4-oxo-isothiazolo[5,4-d]pyrimidin-6-yl)-2-methyl-propyl]-(4-methylbenzoyl)amino]propylammonium

SMILES c1ccc(cc1)Cn2c(=O)c3c(nsc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCC[NH3+])C

Canonical_SMILES [NH3+]CCCN([C@@H](c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C

InChI 1/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3/p+1/fC28H34N5O2S/h29H/q+1

InChI_3D 1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3/p+1/t24-/m1/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,24,6,7,8,9,4,5,26,25,23,28,12,14,13,11,10,27,17,15,18,16,33,30,29,32,31,35,34,36/E:(1,2)(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s8d9;d6s7;s10;d10;s10;;s11;s12;s14;;;s13;;s24;s24;s17;s21s22s27;d14;s15d17;s16s17s23;s18s25s27;s26;d16;d18;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;1.8499,4.2649,0;.3448,5.128,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;2.3499,5.137,0;.8448,6,0;1.736,-.0012,0;.8498,4.2649,0;1.8499,6.0089,0;-1.7306,-1.0025,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;-.0207,2.7468,0;2.3473,6.8764,0;3.0028,-1.2636,0;-2.8831,1.5063,0;-3.2531,2.8712,0;-.8653,-.5013,0;-2.0258,4.4729,0;-1.5232,3.6084,0;-2.5283,5.3375,0;-1.5181,1.8763,0;-2.3856,2.3738,0;3.2858,.5023,0;.868,1.5138,0;;-1.0207,2.7438,0;-3.0309,6.202,0;.8675,-1.4978,0;.4819,1.8822,0;2.6938,1.3169,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;2.1005,3.8323,0;-.1552,5.1258,0;-2.607,-.0063,0;-1.3024,-2.2583,0;2.8499,5.137,0;.5922,6.4315,0;2.7811,6.6277,0;1.9136,7.1251,0;2.596,7.3102,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.4493,1.2575,0;-3.3168,1.755,0;-3.1318,1.0725,0;-3.5018,2.4375,0;-3.0044,3.305,0;-3.6869,3.1199,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.4581,4.2216,0;-1.5935,4.7242,0;-1.9555,3.3571,0;-1.091,3.8596,0;-2.9606,5.0862,0;-2.0961,5.5887,0;-1.7668,1.4426,0;-2.1369,2.8075,0;-3.4632,5.9507,0;-2.5986,6.4533,0;-3.2822,6.6343,0;

Duplicates DB11671_s0_p0_t1;DB11671_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.sdf

Formula	C₂₈H₃₄N₅O₂S
MW	504.67
InChIKey	SMFXSYMLJDHGIE-DWPATUBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	3.9896
PSA	123.97
MR	147.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.19342
PM7_Total_Energy_ev	-5590.3592
PM7_Electronic_Energy_ev	-60226.05131
PM7_Dipole_Debye	20.0106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.891
PM7_LUMO_Energy_ev	-3.347
PM7_COSMO_Area_square_ang	458.28
PM7_COSMO_Volue_cubic_ang	618.43
PM7_Electron_Affinity_ev	3.347
PM7_Ionization_Energy_ev	10.891
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-7.119
PM7_Electronigativity_ev	7.119
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	6.717942868504772
OPENEYE_Name	3-[[(1~{R})-1-(5-benzyl-3-methyl-4-oxo-isothiazolo[5,4-d]pyrimidin-6-yl)-2-methyl-propyl]-(4-methylbenzoyl)amino]propylammonium
SMILES	c1ccc(cc1)Cn2c(=O)c3c(nsc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCC[NH3+])C
Canonical_SMILES	[NH3+]CCCN([C@@H](c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C
InChI	1/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3/p+1/fC28H34N5O2S/h29H/q+1
InChI_3D	1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3/p+1/t24-/m1/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,24,6,7,8,9,4,5,26,25,23,28,12,14,13,11,10,27,17,15,18,16,33,30,29,32,31,35,34,36/E:(1,2)(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;s8d9;d6s7;s10;d10;s10;;s11;s12;s14;;;s13;;s24;s24;s17;s21s22s27;d14;s15d17;s16s17s23;s18s25s27;s26;d16;d18;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;/rC:-3.4702,-2.0102,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;1.8499,4.2649,0;.3448,5.128,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;2.3499,5.137,0;.8448,6,0;1.736,-.0012,0;.8498,4.2649,0;1.8499,6.0089,0;-1.7306,-1.0025,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;-.0207,2.7468,0;2.3473,6.8764,0;3.0028,-1.2636,0;-2.8831,1.5063,0;-3.2531,2.8712,0;-.8653,-.5013,0;-2.0258,4.4729,0;-1.5232,3.6084,0;-2.5283,5.3375,0;-1.5181,1.8763,0;-2.3856,2.3738,0;3.2858,.5023,0;.868,1.5138,0;;-1.0207,2.7438,0;-3.0309,6.202,0;.8675,-1.4978,0;.4819,1.8822,0;2.6938,1.3169,0;-3.9029,-2.2608,0;-3.9083,-.7615,0;-2.6049,-3.0115,0;2.1005,3.8323,0;-.1552,5.1258,0;-2.607,-.0063,0;-1.3024,-2.2583,0;2.8499,5.137,0;.5922,6.4315,0;2.7811,6.6277,0;1.9136,7.1251,0;2.596,7.3102,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.4493,1.2575,0;-3.3168,1.755,0;-3.1318,1.0725,0;-3.5018,2.4375,0;-3.0044,3.305,0;-3.6869,3.1199,0;-1.1159,-.0686,0;-.6147,-.9339,0;-2.4581,4.2216,0;-1.5935,4.7242,0;-1.9555,3.3571,0;-1.091,3.8596,0;-2.9606,5.0862,0;-2.0961,5.5887,0;-1.7668,1.4426,0;-2.1369,2.8075,0;-3.4632,5.9507,0;-2.5986,6.4533,0;-3.2822,6.6343,0;
Duplicates	DB11671_s0_p0_t1;DB11671_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t1.sdf