CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34550_p7 (11055)

Formula C₂₃H₃₁N₄O₄S₂

MW 491.64

InChIKey FDWQSLRDIBRKEI-HFQZCZLLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.3917

PSA 178.63

MR 132.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.9282

PM7_Total_Energy_ev -5515.70251

PM7_Electronic_Energy_ev -48324.7353

PM7_Dipole_Debye 30.38631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 495.01

PM7_COSMO_Volue_cubic_ang 602.22

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 6.133

PM7_Global_Hardness_ev 3.0665

PM7_Global_Softness_ev 0.3261046796021523

PM7_Chemical_Potential_ev -7.0215

PM7_Electronigativity_ev 7.0215

PM7_Back_Donation_Energy_ev -0.766625

PM7_Electrophilicity_ev 8.038718775476928

OPENEYE_Name [4-[2-[[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]amino]-2-oxo-ethyl]phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium

SMILES c1cc(ccc1CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C)C[NH2+]C(CO)CO

Canonical_SMILES OCC([NH2+]Cc1ccc(cc1)CC(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CO

InChI 1/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/p+1/fC23H31N4O4S2/h24,27H/q+1

InChI_3D 1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/p+1

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,5,6,20,21,19,7,8,22,9,13,11,10,12,23,27,24,25,26,30,31,28,29,33,32/E:(1,2,3)(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;;;;;;s7s13;s8;s11;;;s20s21;s9s14s15s16;s5d11;s6d12;s12s13;s18s22;d13;s9s11;s20;s21;s10s12;s10s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s30;s31;s27;/rC:9.5975,1.5295,0;9.4109,-.1954,0;10.5969,1.4214,0;10.4103,-.3035,0;;3.8494,-.0968,0;9.0096,.7206,0;11.0083,.5044,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;5.4367,.236,0;7.0212,.9357,0;-2.2797,.5409,0;-1.6624,2.4432,0;-2.9222,1.8007,0;8.0154,.8281,0;12.0025,.3968,0;2.2646,1.2597,0;13.8834,-.8125,0;14.0985,1.1759,0;13.9909,.1817,0;-1.9711,1.492,0;1.0014,0,0;4.7635,-.5057,0;6.4309,.1285,0;12.9967,.2893,0;6.6172,1.8505,0;.5007,1.5426,0;13.7758,-1.8067,0;14.206,2.1701,0;4.9363,1.1069,0;3.216,1.5674,0;9.3948,1.9866,0;9.1152,-.5986,0;10.8908,1.8259,0;10.6109,-.7615,0;-.2944,-.4041,0;3.4156,-.3455,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-3.0766,1.3251,0;-2.7679,2.2763,0;-3.3978,1.955,0;7.9616,.331,0;8.0692,1.3252,0;12.0563,.8939,0;11.9487,-.1003,0;2.1107,1.7354,0;2.4184,.7839,0;14.3805,-.8663,0;13.3863,-.7587,0;13.6014,1.2297,0;14.5956,1.1221,0;14.488,.1279,0;6.6329,-.3289,0;13.0505,.7864,0;14.1794,-2.1018,0;13.8024,2.4652,0;12.9429,-.2078,0;

Duplicates ChEBI34550_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.sdf

Formula	C₂₃H₃₁N₄O₄S₂
MW	491.64
InChIKey	FDWQSLRDIBRKEI-HFQZCZLLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.3917
PSA	178.63
MR	132.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.9282
PM7_Total_Energy_ev	-5515.70251
PM7_Electronic_Energy_ev	-48324.7353
PM7_Dipole_Debye	30.38631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	495.01
PM7_COSMO_Volue_cubic_ang	602.22
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	6.133
PM7_Global_Hardness_ev	3.0665
PM7_Global_Softness_ev	0.3261046796021523
PM7_Chemical_Potential_ev	-7.0215
PM7_Electronigativity_ev	7.0215
PM7_Back_Donation_Energy_ev	-0.766625
PM7_Electrophilicity_ev	8.038718775476928
OPENEYE_Name	[4-[2-[[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]amino]-2-oxo-ethyl]phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium
SMILES	c1cc(ccc1CC(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C)C[NH2+]C(CO)CO
Canonical_SMILES	OCC([NH2+]Cc1ccc(cc1)CC(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)CO
InChI	1/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/p+1/fC23H31N4O4S2/h24,27H/q+1
InChI_3D	1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)/p+1
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,5,6,20,21,19,7,8,22,9,13,11,10,12,23,27,24,25,26,30,31,28,29,33,32/E:(1,2,3)(4,5)(6,7)(12,13)(28,29)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6;;;;;;;s7s13;s8;s11;;;s20s21;s9s14s15s16;s5d11;s6d12;s12s13;s18s22;d13;s9s11;s20;s21;s10s12;s10s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;s30;s31;s27;/rC:9.5975,1.5295,0;9.4109,-.1954,0;10.5969,1.4214,0;10.4103,-.3035,0;;3.8494,-.0968,0;9.0096,.7206,0;11.0083,.5044,0;-.3065,.9519,0;3.9583,.8973,0;1.3131,.9519,0;5.4367,.236,0;7.0212,.9357,0;-2.2797,.5409,0;-1.6624,2.4432,0;-2.9222,1.8007,0;8.0154,.8281,0;12.0025,.3968,0;2.2646,1.2597,0;13.8834,-.8125,0;14.0985,1.1759,0;13.9909,.1817,0;-1.9711,1.492,0;1.0014,0,0;4.7635,-.5057,0;6.4309,.1285,0;12.9967,.2893,0;6.6172,1.8505,0;.5007,1.5426,0;13.7758,-1.8067,0;14.206,2.1701,0;4.9363,1.1069,0;3.216,1.5674,0;9.3948,1.9866,0;9.1152,-.5986,0;10.8908,1.8259,0;10.6109,-.7615,0;-.2944,-.4041,0;3.4156,-.3455,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-3.0766,1.3251,0;-2.7679,2.2763,0;-3.3978,1.955,0;7.9616,.331,0;8.0692,1.3252,0;12.0563,.8939,0;11.9487,-.1003,0;2.1107,1.7354,0;2.4184,.7839,0;14.3805,-.8663,0;13.3863,-.7587,0;13.6014,1.2297,0;14.5956,1.1221,0;14.488,.1279,0;6.6329,-.3289,0;13.0505,.7864,0;14.1794,-2.1018,0;13.8024,2.4652,0;12.9429,-.2078,0;
Duplicates	ChEBI34550_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34550_p7.sdf