CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194059_s0_p7_t0 (107396)

Formula C₃₇H₆₀N₅O₁₂S₂

MW 831.03

InChIKey APTRESWJFASOON-UBXVJCCBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 119

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 119

Rotat_Bonds 35

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 17

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.49

logP 1.784

PSA 376.55

MR 221.002

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.48017

PM7_Total_Energy_ev -10185.75245

PM7_Electronic_Energy_ev -137600.86973

PM7_Dipole_Debye 20.82918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.416

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 668.91

PM7_COSMO_Volue_cubic_ang 989.78

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 5.416

PM7_Energy_Gap_ev 5.794

PM7_Global_Hardness_ev 2.897

PM7_Global_Softness_ev 0.34518467380048323

PM7_Chemical_Potential_ev -2.519

PM7_Electronigativity_ev 2.519

PM7_Back_Donation_Energy_ev -0.72425

PM7_Electrophilicity_ev 1.0951606834656542

OPENEYE_Name (~{E},3~{R},6~{S},7~{S},8~{S},12~{R},13~{S},15~{S})-15-azaniumyl-13-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-azaniumyl-4-carboxylato-1-hydroxy-butylidene]amino]-3-(carboxylatomethylimino)-3-hydroxy-propyl]sulfanyl-3,7,12-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methylthiazol-4-yl)-5-oxo-heptadec-16-enoate

SMILES c1c(nc(s1)C)C=C(C)C(CC(C(C)(CCCC(C)C(C(C(=O)C(C)(C)C(CC(=O)[O-])O)C)O)O)SCC(C(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)[NH3+]

Canonical_SMILES O/C(=N[C@H](/C(=N/CC(=O)O)/O)CS[C@H]([C@@](CCC[C@@H]([C@@H]([C@@H](C(=O)C([C@@H](CC(=O)O)O)(C)C)C)O)C)(O)C)C[C@@H](/C(=C/c1csc(n1)C)/C)[NH3+])/CC[C@@H](C(=O)O)[NH3+]

InChI 1/C37H61N5O12S2/c1-19(32(49)21(3)33(50)36(5,6)27(43)15-30(45)46)9-8-12-37(7,54)28(14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(51)40-16-31(47)48)42-29(44)11-10-24(38)35(52)53/h13,17,19,21,24-28,32,43,49,54H,8-12,14-16,18,38-39H2,1-7H3,(H,40,51)(H,42,44)(H,45,46)(H,47,48)(H,52,53)/p-1/fC37H60N5O12S2/h38-39,44,51H/q-1

InChI_3D 1S/C37H61N5O12S2/c1-19(32(49)21(3)33(50)36(5,6)27(43)15-30(45)46)9-8-12-37(7,54)28(14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(51)40-16-31(47)48)42-29(44)11-10-24(38)35(52)53/h13,17,19,21,24-28,32,43,49,54H,8-12,14-16,18,38-39H2,1-7H3,(H,40,51)(H,42,44)(H,45,46)(H,47,48)(H,52,53)/p+2/b20-13+/t19-,21-,24-,25-,26-,27+,28-,32-,37+/m0/s1

AuxInfo 1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,44,49,45,50,53,43,48,46,51,54,55,56/E:(5,6)(45,46)(47,48)(52,53)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOO-O-O-OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s29s32;s26;s6s16s17s33;s18s25s35;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;s33;s34;s37;s1s3;s27s35;s1;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;s41;s42;s42;s47;s48;s52;s53;s54;s41;s42;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;5.9103,-7.3992,0;-1.6198,-6.6963,0;-3.1304,-4.5242,0;9.5666,-5.7771,0;-4.6411,-2.3521,0;.216,-9.2711,0;2.2646,1.2597,0;-1.9888,.2117,0;4.5132,-7.6186,0;2.8967,-6.4409,0;6.4188,-6.0796,0;7.2299,-7.9078,0;.8415,-2.469,0;-.8116,-7.2851,0;8.6525,-6.1826,0;-3.8328,-2.941,0;-.0033,-7.874,0;1.8691,-4.4549,0;2.6773,-5.0438,0;1.0608,-3.8661,0;-1.3639,-2.0995,0;-1.7333,-4.3048,0;-2.1721,-1.5106,0;5.102,-6.8103,0;-2.3222,-5.1131,0;.8049,-8.4629,0;3.4856,-5.6326,0;7.7384,-6.5882,0;4.2938,-6.2215,0;-.5556,-2.6883,0;6.8244,-6.9937,0;.2526,-3.2772,0;1.0014,0,0;-3.0246,-3.5298,0;-1.514,-5.7019,0;-2.9803,-.9218,0;1.6131,-9.0517,0;5.8044,-8.3936,0;10.3748,-6.366,0;-4.5352,-1.3577,0;-.7783,-9.1653,0;-2.5339,-7.1018,0;-4.0445,-4.9297,0;9.6725,-4.7827,0;-5.5551,-2.7576,0;.6216,-10.1852,0;8.144,-7.5022,0;4.8827,-5.4133,0;-.3362,-4.0854,0;.5007,1.5426,0;-1.1445,-3.4966,0;-.7821,1.1062,0;-.3861,-1.2653,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.5317,.4145,0;-2.1915,.6687,0;-2.4458,.0089,0;4.1091,-7.3242,0;4.9173,-7.913,0;4.2187,-8.0227,0;3.3008,-6.7353,0;2.4926,-6.1464,0;2.6023,-6.845,0;5.9618,-6.2824,0;6.8759,-5.8768,0;6.2161,-5.6226,0;7.6869,-7.705,0;6.7728,-8.1105,0;7.4326,-8.3648,0;.4374,-2.1745,0;1.2456,-2.7634,0;1.1359,-2.0648,0;-.5171,-6.881,0;-1.106,-7.6893,0;8.8553,-6.6397,0;8.4498,-5.7256,0;-3.5384,-2.5368,0;-4.1273,-3.3451,0;.2911,-7.4699,0;-.2978,-8.2781,0;2.1635,-4.0508,0;1.5747,-4.859,0;2.3829,-5.4479,0;2.9717,-4.6397,0;.7664,-4.2702,0;1.3553,-3.4619,0;-1.6583,-2.5036,0;-1.0694,-1.6954,0;-1.3292,-4.5992,0;-2.1375,-4.0104,0;-2.4665,-1.9147,0;5.3965,-6.4062,0;-2.6166,-5.5172,0;1.0993,-8.0587,0;3.78,-5.2285,0;7.5357,-6.1311,0;3.9994,-6.6256,0;-.2612,-2.2842,0;-2.6859,-.5176,0;-3.2748,-1.3259,0;1.9076,-8.6476,0;1.3187,-9.4558,0;-2.5868,-7.599,0;-4.4486,-4.6353,0;8.6412,-7.5552,0;4.6799,-4.9562,0;-.1335,-4.5425,0;-3.3845,-.6273,0;2.0173,-9.3462,0;

Duplicates ChEBI194059_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.sdf

Formula	C₃₇H₆₀N₅O₁₂S₂
MW	831.03
InChIKey	APTRESWJFASOON-UBXVJCCBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	119
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	119
Rotat_Bonds	35
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	17
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.49
logP	1.784
PSA	376.55
MR	221.002
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.48017
PM7_Total_Energy_ev	-10185.75245
PM7_Electronic_Energy_ev	-137600.86973
PM7_Dipole_Debye	20.82918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.416
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	668.91
PM7_COSMO_Volue_cubic_ang	989.78
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	5.416
PM7_Energy_Gap_ev	5.794
PM7_Global_Hardness_ev	2.897
PM7_Global_Softness_ev	0.34518467380048323
PM7_Chemical_Potential_ev	-2.519
PM7_Electronigativity_ev	2.519
PM7_Back_Donation_Energy_ev	-0.72425
PM7_Electrophilicity_ev	1.0951606834656542
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{R},13~{S},15~{S})-15-azaniumyl-13-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-azaniumyl-4-carboxylato-1-hydroxy-butylidene]amino]-3-(carboxylatomethylimino)-3-hydroxy-propyl]sulfanyl-3,7,12-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methylthiazol-4-yl)-5-oxo-heptadec-16-enoate
SMILES	c1c(nc(s1)C)C=C(C)C(CC(C(C)(CCCC(C)C(C(C(=O)C(C)(C)C(CC(=O)[O-])O)C)O)O)SCC(C(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)[NH3+]
Canonical_SMILES	O/C(=N[C@H](/C(=N/CC(=O)O)/O)CS[C@H]([C@@](CCC[C@@H]([C@@H]([C@@H](C(=O)C([C@@H](CC(=O)O)O)(C)C)C)O)C)(O)C)C[C@@H](/C(=C/c1csc(n1)C)/C)[NH3+])/CC[C@@H](C(=O)O)[NH3+]
InChI	1/C37H61N5O12S2/c1-19(32(49)21(3)33(50)36(5,6)27(43)15-30(45)46)9-8-12-37(7,54)28(14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(51)40-16-31(47)48)42-29(44)11-10-24(38)35(52)53/h13,17,19,21,24-28,32,43,49,54H,8-12,14-16,18,38-39H2,1-7H3,(H,40,51)(H,42,44)(H,45,46)(H,47,48)(H,52,53)/p-1/fC37H60N5O12S2/h38-39,44,51H/q-1
InChI_3D	1S/C37H61N5O12S2/c1-19(32(49)21(3)33(50)36(5,6)27(43)15-30(45)46)9-8-12-37(7,54)28(14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(51)40-16-31(47)48)42-29(44)11-10-24(38)35(52)53/h13,17,19,21,24-28,32,43,49,54H,8-12,14-16,18,38-39H2,1-7H3,(H,40,51)(H,42,44)(H,45,46)(H,47,48)(H,52,53)/p+2/b20-13+/t19-,21-,24-,25-,26-,27+,28-,32-,37+/m0/s1
AuxInfo	1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,44,49,45,50,53,43,48,46,51,54,55,56/E:(5,6)(45,46)(47,48)(52,53)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOO-O-O-OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s29s32;s26;s6s16s17s33;s18s25s35;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;s33;s34;s37;s1s3;s27s35;s1;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;s41;s42;s42;s47;s48;s52;s53;s54;s41;s42;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;5.9103,-7.3992,0;-1.6198,-6.6963,0;-3.1304,-4.5242,0;9.5666,-5.7771,0;-4.6411,-2.3521,0;.216,-9.2711,0;2.2646,1.2597,0;-1.9888,.2117,0;4.5132,-7.6186,0;2.8967,-6.4409,0;6.4188,-6.0796,0;7.2299,-7.9078,0;.8415,-2.469,0;-.8116,-7.2851,0;8.6525,-6.1826,0;-3.8328,-2.941,0;-.0033,-7.874,0;1.8691,-4.4549,0;2.6773,-5.0438,0;1.0608,-3.8661,0;-1.3639,-2.0995,0;-1.7333,-4.3048,0;-2.1721,-1.5106,0;5.102,-6.8103,0;-2.3222,-5.1131,0;.8049,-8.4629,0;3.4856,-5.6326,0;7.7384,-6.5882,0;4.2938,-6.2215,0;-.5556,-2.6883,0;6.8244,-6.9937,0;.2526,-3.2772,0;1.0014,0,0;-3.0246,-3.5298,0;-1.514,-5.7019,0;-2.9803,-.9218,0;1.6131,-9.0517,0;5.8044,-8.3936,0;10.3748,-6.366,0;-4.5352,-1.3577,0;-.7783,-9.1653,0;-2.5339,-7.1018,0;-4.0445,-4.9297,0;9.6725,-4.7827,0;-5.5551,-2.7576,0;.6216,-10.1852,0;8.144,-7.5022,0;4.8827,-5.4133,0;-.3362,-4.0854,0;.5007,1.5426,0;-1.1445,-3.4966,0;-.7821,1.1062,0;-.3861,-1.2653,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-1.5317,.4145,0;-2.1915,.6687,0;-2.4458,.0089,0;4.1091,-7.3242,0;4.9173,-7.913,0;4.2187,-8.0227,0;3.3008,-6.7353,0;2.4926,-6.1464,0;2.6023,-6.845,0;5.9618,-6.2824,0;6.8759,-5.8768,0;6.2161,-5.6226,0;7.6869,-7.705,0;6.7728,-8.1105,0;7.4326,-8.3648,0;.4374,-2.1745,0;1.2456,-2.7634,0;1.1359,-2.0648,0;-.5171,-6.881,0;-1.106,-7.6893,0;8.8553,-6.6397,0;8.4498,-5.7256,0;-3.5384,-2.5368,0;-4.1273,-3.3451,0;.2911,-7.4699,0;-.2978,-8.2781,0;2.1635,-4.0508,0;1.5747,-4.859,0;2.3829,-5.4479,0;2.9717,-4.6397,0;.7664,-4.2702,0;1.3553,-3.4619,0;-1.6583,-2.5036,0;-1.0694,-1.6954,0;-1.3292,-4.5992,0;-2.1375,-4.0104,0;-2.4665,-1.9147,0;5.3965,-6.4062,0;-2.6166,-5.5172,0;1.0993,-8.0587,0;3.78,-5.2285,0;7.5357,-6.1311,0;3.9994,-6.6256,0;-.2612,-2.2842,0;-2.6859,-.5176,0;-3.2748,-1.3259,0;1.9076,-8.6476,0;1.3187,-9.4558,0;-2.5868,-7.599,0;-4.4486,-4.6353,0;8.6412,-7.5552,0;4.6799,-4.9562,0;-.1335,-4.5425,0;-3.3845,-.6273,0;2.0173,-9.3462,0;
Duplicates	ChEBI194059_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p7_t0.sdf