CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194060_s0_p0_t1 (107398)

Formula C₃₇H₆₀N₅O₁₂S₂

MW 831.03

InChIKey ABDAXTPVSGPMGJ-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 -606.66612

PM7_Total_Energy_ev -10187.44039

PM7_Electronic_Energy_ev -132514.61802

PM7_Dipole_Debye 28.05016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.793

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 680.08

PM7_COSMO_Volue_cubic_ang 997.6

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 5.793

PM7_Energy_Gap_ev 5.772

PM7_Global_Hardness_ev 2.886

PM7_Global_Softness_ev 0.3465003465003465

PM7_Chemical_Potential_ev -2.907

PM7_Electronigativity_ev 2.907

PM7_Back_Donation_Energy_ev -0.7215

PM7_Electrophilicity_ev 1.4640764033264033

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

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

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

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

AuxInfo 1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,43,49,44,50,54,46,48,45,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/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;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;s8s21;s7s30;s28;s31;s9;s10;s11;d6;d7;d8;d9;d10;d11;s33;s34;s35;s1s3;s27s37;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;-.1833,-1.7223,0;-8.8546,3.358,0;-4.2611,-4.7719,0;-5.7717,-2.5998,0;-8.4312,7.3356,0;-8.3023,-1.8276,0;-2.4252,-7.3467,0;2.2646,1.2597,0;.811,-1.8282,0;-8.6352,1.9609,0;-7.0187,.7832,0;-9.7431,4.4583,0;-7.7543,4.2466,0;-2.608,.0443,0;-3.4529,-5.3608,0;-8.537,6.3412,0;-7.494,-2.4165,0;-2.6446,-5.9496,0;-4.8134,.4137,0;-5.6216,1.0026,0;-4.0051,-.1751,0;-1.5804,-1.9417,0;-4.3746,-2.3805,0;-.7722,-2.5306,0;-8.0463,2.7692,0;-4.9635,-3.1887,0;-1.8364,-6.5385,0;-6.4298,1.5915,0;-8.6429,5.3468,0;-2.3887,-1.3528,0;-7.2381,2.1803,0;-8.7487,4.3524,0;-3.1969,-.764,0;1.0014,0,0;-6.6858,-3.0054,0;-4.1552,-3.7775,0;-1.3611,-3.3388,0;-1.0281,-7.1274,0;-9.2394,7.9244,0;-9.2164,-2.2332,0;-3.4196,-7.2409,0;-9.7686,2.9525,0;-5.1752,-5.1775,0;-5.6659,-1.6054,0;-7.5171,7.7411,0;-8.1964,-.8333,0;-2.0197,-8.2608,0;-7.6485,5.2409,0;-2.9775,-2.1611,0;-6.6492,2.9885,0;.5007,1.5426,0;-3.7858,-1.5722,0;-.7821,1.1062,0;-1.086,-.7553,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.7581,-2.3254,0;.864,-1.331,0;1.3082,-1.8811,0;-8.2311,1.6665,0;-9.0393,2.2554,0;-8.9296,1.5568,0;-7.4228,1.0776,0;-6.6146,.4888,0;-7.3131,.3791,0;-9.796,3.9611,0;-9.6902,4.9555,0;-10.2403,4.5112,0;-7.7014,4.7438,0;-7.8072,3.7494,0;-7.2571,4.1936,0;-2.2039,-.2502,0;-3.0122,.3387,0;-2.3136,.4484,0;-3.7473,-5.7649,0;-3.1584,-4.9567,0;-8.0398,6.2883,0;-9.0342,6.3941,0;-7.1996,-2.0124,0;-7.7885,-2.8206,0;-2.939,-6.3538,0;-2.3502,-5.5455,0;-4.5189,.8179,0;-5.1078,.0096,0;-5.3272,1.4067,0;-5.916,.5985,0;-4.2996,-.5792,0;-3.7107,.229,0;-1.286,-1.5376,0;-1.8749,-2.3458,0;-4.7787,-2.086,0;-3.9705,-2.6749,0;-.3681,-2.825,0;-7.7519,3.1733,0;-5.2579,-3.5928,0;-1.542,-6.1344,0;-6.1354,1.9956,0;-9.14,5.3997,0;-2.0942,-.9487,0;-7.5325,1.7762,0;-6.7387,-3.5025,0;-3.6982,-3.5748,0;-.9569,-3.6332,0;-1.6555,-3.7429,0;-1.7652,-3.0444,0;-.7337,-6.7232,0;-.624,-7.4218,0;-1.3226,-7.5315,0;-7.354,5.6451,0;-2.7748,-2.6181,0;-6.152,2.9356,0;

Duplicates ChEBI194060_s0_p0_t1;ChEBI194060_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.sdf

Formula	C₃₇H₆₀N₅O₁₂S₂
MW	831.03
InChIKey	ABDAXTPVSGPMGJ-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	-606.66612
PM7_Total_Energy_ev	-10187.44039
PM7_Electronic_Energy_ev	-132514.61802
PM7_Dipole_Debye	28.05016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.793
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	680.08
PM7_COSMO_Volue_cubic_ang	997.6
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	5.793
PM7_Energy_Gap_ev	5.772
PM7_Global_Hardness_ev	2.886
PM7_Global_Softness_ev	0.3465003465003465
PM7_Chemical_Potential_ev	-2.907
PM7_Electronigativity_ev	2.907
PM7_Back_Donation_Energy_ev	-0.7215
PM7_Electrophilicity_ev	1.4640764033264033
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{S},13~{S},15~{S})-15-azaniumyl-12-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-3,7,13-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)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@]([C@H](C[C@@H](/C(=C/c1csc(n1)C)/C)[NH3+])O)(CCC[C@@H]([C@@H]([C@@H](C(=O)C([C@@H](CC(=O)O)O)(C)C)C)O)C)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/p-1/fC37H60N5O12S2/h38-40,42H/q-1
InChI_3D	1S/C37H61N5O12S2/c1-19(32(50)21(3)33(51)36(5,6)27(43)15-30(46)47)9-8-12-37(7,28(44)14-25(39)20(2)13-23-17-55-22(4)41-23)56-18-26(34(52)40-16-31(48)49)42-29(45)11-10-24(38)35(53)54/h13,17,19,21,24-28,32,43-44,50H,8-12,14-16,18,38-39H2,1-7H3,(H,40,52)(H,42,45)(H,46,47)(H,48,49)(H,53,54)/p+2/b20-13+/t19-,21-,24-,25-,26-,27+,28-,32-,37-/m0/s1
AuxInfo	1/1/N:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,43,49,44,50,54,46,48,45,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/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;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;s8s21;s7s30;s28;s31;s9;s10;s11;d6;d7;d8;d9;d10;d11;s33;s34;s35;s1s3;s27s37;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;-.1833,-1.7223,0;-8.8546,3.358,0;-4.2611,-4.7719,0;-5.7717,-2.5998,0;-8.4312,7.3356,0;-8.3023,-1.8276,0;-2.4252,-7.3467,0;2.2646,1.2597,0;.811,-1.8282,0;-8.6352,1.9609,0;-7.0187,.7832,0;-9.7431,4.4583,0;-7.7543,4.2466,0;-2.608,.0443,0;-3.4529,-5.3608,0;-8.537,6.3412,0;-7.494,-2.4165,0;-2.6446,-5.9496,0;-4.8134,.4137,0;-5.6216,1.0026,0;-4.0051,-.1751,0;-1.5804,-1.9417,0;-4.3746,-2.3805,0;-.7722,-2.5306,0;-8.0463,2.7692,0;-4.9635,-3.1887,0;-1.8364,-6.5385,0;-6.4298,1.5915,0;-8.6429,5.3468,0;-2.3887,-1.3528,0;-7.2381,2.1803,0;-8.7487,4.3524,0;-3.1969,-.764,0;1.0014,0,0;-6.6858,-3.0054,0;-4.1552,-3.7775,0;-1.3611,-3.3388,0;-1.0281,-7.1274,0;-9.2394,7.9244,0;-9.2164,-2.2332,0;-3.4196,-7.2409,0;-9.7686,2.9525,0;-5.1752,-5.1775,0;-5.6659,-1.6054,0;-7.5171,7.7411,0;-8.1964,-.8333,0;-2.0197,-8.2608,0;-7.6485,5.2409,0;-2.9775,-2.1611,0;-6.6492,2.9885,0;.5007,1.5426,0;-3.7858,-1.5722,0;-.7821,1.1062,0;-1.086,-.7553,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.7581,-2.3254,0;.864,-1.331,0;1.3082,-1.8811,0;-8.2311,1.6665,0;-9.0393,2.2554,0;-8.9296,1.5568,0;-7.4228,1.0776,0;-6.6146,.4888,0;-7.3131,.3791,0;-9.796,3.9611,0;-9.6902,4.9555,0;-10.2403,4.5112,0;-7.7014,4.7438,0;-7.8072,3.7494,0;-7.2571,4.1936,0;-2.2039,-.2502,0;-3.0122,.3387,0;-2.3136,.4484,0;-3.7473,-5.7649,0;-3.1584,-4.9567,0;-8.0398,6.2883,0;-9.0342,6.3941,0;-7.1996,-2.0124,0;-7.7885,-2.8206,0;-2.939,-6.3538,0;-2.3502,-5.5455,0;-4.5189,.8179,0;-5.1078,.0096,0;-5.3272,1.4067,0;-5.916,.5985,0;-4.2996,-.5792,0;-3.7107,.229,0;-1.286,-1.5376,0;-1.8749,-2.3458,0;-4.7787,-2.086,0;-3.9705,-2.6749,0;-.3681,-2.825,0;-7.7519,3.1733,0;-5.2579,-3.5928,0;-1.542,-6.1344,0;-6.1354,1.9956,0;-9.14,5.3997,0;-2.0942,-.9487,0;-7.5325,1.7762,0;-6.7387,-3.5025,0;-3.6982,-3.5748,0;-.9569,-3.6332,0;-1.6555,-3.7429,0;-1.7652,-3.0444,0;-.7337,-6.7232,0;-.624,-7.4218,0;-1.3226,-7.5315,0;-7.354,5.6451,0;-2.7748,-2.6181,0;-6.152,2.9356,0;
Duplicates	ChEBI194060_s0_p0_t1;ChEBI194060_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p0_t1.sdf