CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11671_s0_p0_t0 (9372)

Formula C₂₈H₃₃N₅O₂S

MW 503.66

InChIKey SMFXSYMLJDHGIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 5.6209

PSA 125.25

MR 147.446

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.50662

PM7_Total_Energy_ev -5582.25805

PM7_Electronic_Energy_ev -58073.85998

PM7_Dipole_Debye 5.8693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 479.94

PM7_COSMO_Volue_cubic_ang 618.91

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.0341224932249324

OPENEYE_Name ~{N}-(3-aminopropyl)-~{N}-[(1~{R})-1-(5-benzyl-3-methyl-4-oxo-isothiazolo[5,4-d]pyrimidin-5-ium-2-id-6-yl)-2-methyl-propyl]-4-methyl-benzamide

SMILES c1ccc(cc1)C[n+]2c(=O)c-3c([n-]sc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCCN)C

Canonical_SMILES NCCCN([C@@H](c1nc2s[nH]c(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

InChI_3D 1S/C28H34N5O2S/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/h5-7,9-14,18,24,31H,8,15-17,29H2,1-4H3/t24-/m1/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,24,6,7,8,9,4,5,25,26,23,28,11,14,12,10,13,27,17,15,18,16,32,30,29,33,31,35,34,36/E:(1,2)(6,7)(9,10)(11,12)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;d13;s13;s13;;s10;s11;s14;;;s12;;s24;s24;s17;s21s22s27;s14;d15s17;s16d17s23;s25;s18s26s27;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;s32;s32;/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;.8498,4.2649,0;1.8499,6.0089,0;-1.7306,-1.0025,0;1.736,-.0012,0;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;-2.5283,5.3375,0;-1.5232,3.6084,0;-1.5181,1.8763,0;-2.3856,2.3738,0;3.2858,.5023,0;.868,1.5138,0;;-3.0309,6.202,0;-1.0207,2.7438,0;.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;-2.0961,5.5887,0;-2.9606,5.0862,0;-1.9555,3.3571,0;-1.091,3.8596,0;-1.7668,1.4426,0;-2.1369,2.8075,0;-2.7822,6.6357,0;-3.5309,6.2005,0;

Duplicates DB11671_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.sdf

Formula	C₂₈H₃₃N₅O₂S
MW	503.66
InChIKey	SMFXSYMLJDHGIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	5.6209
PSA	125.25
MR	147.446
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.50662
PM7_Total_Energy_ev	-5582.25805
PM7_Electronic_Energy_ev	-58073.85998
PM7_Dipole_Debye	5.8693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	479.94
PM7_COSMO_Volue_cubic_ang	618.91
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.0341224932249324
OPENEYE_Name	~{N}-(3-aminopropyl)-~{N}-[(1~{R})-1-(5-benzyl-3-methyl-4-oxo-isothiazolo[5,4-d]pyrimidin-5-ium-2-id-6-yl)-2-methyl-propyl]-4-methyl-benzamide
SMILES	c1ccc(cc1)C[n+]2c(=O)c-3c([n-]sc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCCN)C
Canonical_SMILES	NCCCN([C@@H](c1nc2s[nH]c(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
InChI_3D	1S/C28H34N5O2S/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/h5-7,9-14,18,24,31H,8,15-17,29H2,1-4H3/t24-/m1/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,24,6,7,8,9,4,5,25,26,23,28,11,14,12,10,13,27,17,15,18,16,32,30,29,33,31,35,34,36/E:(1,2)(6,7)(9,10)(11,12)(13,14)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;d13;s13;s13;;s10;s11;s14;;;s12;;s24;s24;s17;s21s22s27;s14;d15s17;s16d17s23;s25;s18s26s27;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;s32;s32;/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;.8498,4.2649,0;1.8499,6.0089,0;-1.7306,-1.0025,0;1.736,-.0012,0;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;-2.5283,5.3375,0;-1.5232,3.6084,0;-1.5181,1.8763,0;-2.3856,2.3738,0;3.2858,.5023,0;.868,1.5138,0;;-3.0309,6.202,0;-1.0207,2.7438,0;.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;-2.0961,5.5887,0;-2.9606,5.0862,0;-1.9555,3.3571,0;-1.091,3.8596,0;-1.7668,1.4426,0;-2.1369,2.8075,0;-2.7822,6.6357,0;-3.5309,6.2005,0;
Duplicates	DB11671_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11671_s0_p0_t0.sdf