CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194059_s0_p0_t1 (107395)

Formula C₃₇H₆₀N₅O₁₂S₂

MW 831.03

InChIKey APTRESWJFASOON-ULNKDEMCNA-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 -1.17

logP 0.8852

PSA 369.57

MR 216.491

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.2013

PM7_Total_Energy_ev -10187.65219

PM7_Electronic_Energy_ev -130133.62547

PM7_Dipole_Debye 23.97471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.62

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 706.09

PM7_COSMO_Volue_cubic_ang 1016.33

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 6.62

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -2.9745

PM7_Electronigativity_ev 2.9745

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 1.2135029831298862

OPENEYE_Name (~{E},3~{R},6~{S},7~{S},8~{S},12~{R},13~{S},15~{S})-15-azaniumyl-13-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-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(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=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/h38-40,42H/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,43,49,44,50,53,46,48,45,51,54,55,56/E:(5,6)(45,46)(47,48)(52,53)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-O-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s29s32;s26;s6s16s17s33;s18s25s35;s2d3;s8s21;s7s30;s28;s31;s9;s10;s11;d6;d7;d8;d9;d10;d11;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;s39;s40;s41;s41;s41;s42;s42;s42;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-.4748,5.9136,0;-7.2775,-2.5743,0;-4.7469,-3.3465,0;3.5027,5.4902,0;-3.2363,-5.5186,0;-10.291,-1.6159,0;2.2646,1.2597,0;-1.9888,.2117,0;-1.8719,5.6942,0;-3.0496,4.0778,0;.4137,4.8134,0;.6254,6.8021,0;-5.1857,-.5523,0;-8.0857,-1.9854,0;2.5083,5.5961,0;-4.0445,-4.9297,0;-8.8939,-1.3966,0;-3.4191,1.8724,0;-2.8302,2.6807,0;-4.0079,1.0642,0;-2.9803,-.9218,0;-4.9663,-1.9494,0;-2.1721,-1.5106,0;-1.0637,5.1054,0;-5.5551,-2.7576,0;-9.7022,-.8077,0;-2.2414,3.4889,0;1.514,5.7019,0;-1.6525,4.2971,0;-3.7886,-.3329,0;.5196,5.8078,0;-4.5968,.256,0;1.0014,0,0;-4.8528,-4.3409,0;-6.3634,-2.1688,0;-1.3639,-2.0995,0;-10.5104,-.2189,0;3.9083,4.5761,0;-3.3421,-6.513,0;-9.8855,-2.53,0;-.8803,6.8277,0;-7.3833,-3.5687,0;-3.8328,-2.941,0;4.0916,6.2984,0;-2.3222,-5.1131,0;-11.2854,-1.5101,0;1.6198,6.6963,0;-.8443,3.7083,0;-5.405,.8448,0;.5007,1.5426,0;-4.3774,-1.1411,0;-.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;-1.5775,6.0983,0;-2.1663,5.2901,0;-2.276,5.9887,0;-2.7552,4.4819,0;-3.344,3.6736,0;-3.4537,4.3722,0;-.0835,4.8663,0;.9109,4.7605,0;.3608,4.3162,0;1.1226,6.7492,0;.1282,6.8551,0;.6784,7.2993,0;-5.5898,-.2579,0;-4.7815,-.8467,0;-5.4801,-.9564,0;-8.3801,-2.3895,0;-7.7913,-1.5813,0;2.5613,6.0933,0;2.4554,5.0989,0;-3.7501,-4.5256,0;-4.339,-5.3338,0;-9.1884,-1.8007,0;-8.5995,-.9924,0;-3.015,1.578,0;-3.8232,2.1669,0;-3.2344,2.9751,0;-2.4261,2.3862,0;-3.6038,.7698,0;-4.4121,1.3586,0;-3.2748,-1.3259,0;-2.6859,-.5176,0;-5.3704,-1.655,0;-4.5622,-2.2438,0;-2.4665,-1.9147,0;-.6595,4.8109,0;-5.8496,-3.1617,0;-9.4077,-.4036,0;-1.8373,3.1945,0;1.461,5.2047,0;-2.0566,4.5916,0;-3.4941,.0712,0;-5.3098,-4.5436,0;-6.3105,-1.6716,0;-1.0694,-1.6954,0;-1.6583,-2.5036,0;-.9597,-2.3939,0;-10.8048,-.623,0;-10.216,.1853,0;-10.9145,.0756,0;2.0769,6.8991,0;-.8972,3.2111,0;-5.8621,.642,0;

Duplicates ChEBI194059_s0_p0_t1;ChEBI194059_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.sdf

Formula	C₃₇H₆₀N₅O₁₂S₂
MW	831.03
InChIKey	APTRESWJFASOON-ULNKDEMCNA-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	-1.17
logP	0.8852
PSA	369.57
MR	216.491
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.2013
PM7_Total_Energy_ev	-10187.65219
PM7_Electronic_Energy_ev	-130133.62547
PM7_Dipole_Debye	23.97471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.62
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	706.09
PM7_COSMO_Volue_cubic_ang	1016.33
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	6.62
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-2.9745
PM7_Electronigativity_ev	2.9745
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	1.2135029831298862
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{R},13~{S},15~{S})-15-azaniumyl-13-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-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(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=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/h38-40,42H/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,43,49,44,50,53,46,48,45,51,54,55,56/E:(5,6)(45,46)(47,48)(52,53)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-O-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;w4;;;;;;;s3;s5;;;;;;s7;s9;s10;s19;;s23;s23;;;s5s26;s6s14;s8s27;s11s22;s15s24;s20;s29s32;s26;s6s16s17s33;s18s25s35;s2d3;s8s21;s7s30;s28;s31;s9;s10;s11;d6;d7;d8;d9;d10;d11;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;s39;s40;s41;s41;s41;s42;s42;s42;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-.4748,5.9136,0;-7.2775,-2.5743,0;-4.7469,-3.3465,0;3.5027,5.4902,0;-3.2363,-5.5186,0;-10.291,-1.6159,0;2.2646,1.2597,0;-1.9888,.2117,0;-1.8719,5.6942,0;-3.0496,4.0778,0;.4137,4.8134,0;.6254,6.8021,0;-5.1857,-.5523,0;-8.0857,-1.9854,0;2.5083,5.5961,0;-4.0445,-4.9297,0;-8.8939,-1.3966,0;-3.4191,1.8724,0;-2.8302,2.6807,0;-4.0079,1.0642,0;-2.9803,-.9218,0;-4.9663,-1.9494,0;-2.1721,-1.5106,0;-1.0637,5.1054,0;-5.5551,-2.7576,0;-9.7022,-.8077,0;-2.2414,3.4889,0;1.514,5.7019,0;-1.6525,4.2971,0;-3.7886,-.3329,0;.5196,5.8078,0;-4.5968,.256,0;1.0014,0,0;-4.8528,-4.3409,0;-6.3634,-2.1688,0;-1.3639,-2.0995,0;-10.5104,-.2189,0;3.9083,4.5761,0;-3.3421,-6.513,0;-9.8855,-2.53,0;-.8803,6.8277,0;-7.3833,-3.5687,0;-3.8328,-2.941,0;4.0916,6.2984,0;-2.3222,-5.1131,0;-11.2854,-1.5101,0;1.6198,6.6963,0;-.8443,3.7083,0;-5.405,.8448,0;.5007,1.5426,0;-4.3774,-1.1411,0;-.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;-1.5775,6.0983,0;-2.1663,5.2901,0;-2.276,5.9887,0;-2.7552,4.4819,0;-3.344,3.6736,0;-3.4537,4.3722,0;-.0835,4.8663,0;.9109,4.7605,0;.3608,4.3162,0;1.1226,6.7492,0;.1282,6.8551,0;.6784,7.2993,0;-5.5898,-.2579,0;-4.7815,-.8467,0;-5.4801,-.9564,0;-8.3801,-2.3895,0;-7.7913,-1.5813,0;2.5613,6.0933,0;2.4554,5.0989,0;-3.7501,-4.5256,0;-4.339,-5.3338,0;-9.1884,-1.8007,0;-8.5995,-.9924,0;-3.015,1.578,0;-3.8232,2.1669,0;-3.2344,2.9751,0;-2.4261,2.3862,0;-3.6038,.7698,0;-4.4121,1.3586,0;-3.2748,-1.3259,0;-2.6859,-.5176,0;-5.3704,-1.655,0;-4.5622,-2.2438,0;-2.4665,-1.9147,0;-.6595,4.8109,0;-5.8496,-3.1617,0;-9.4077,-.4036,0;-1.8373,3.1945,0;1.461,5.2047,0;-2.0566,4.5916,0;-3.4941,.0712,0;-5.3098,-4.5436,0;-6.3105,-1.6716,0;-1.0694,-1.6954,0;-1.6583,-2.5036,0;-.9597,-2.3939,0;-10.8048,-.623,0;-10.216,.1853,0;-10.9145,.0756,0;2.0769,6.8991,0;-.8972,3.2111,0;-5.8621,.642,0;
Duplicates	ChEBI194059_s0_p0_t1;ChEBI194059_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t1.sdf