CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194060_s0_p7_t0 (107399)

Formula C₃₇H₆₀N₅O₁₂S₂

MW 831.03

InChIKey ABDAXTPVSGPMGJ-KZJIUUEMNA-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 -571.00314

PM7_Total_Energy_ev -10185.98207

PM7_Electronic_Energy_ev -127781.21933

PM7_Dipole_Debye 35.24235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.296

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 717.46

PM7_COSMO_Volue_cubic_ang 1002.06

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 5.296

PM7_Energy_Gap_ev 5.177

PM7_Global_Hardness_ev 2.5885

PM7_Global_Softness_ev 0.38632412594166504

PM7_Chemical_Potential_ev -2.7075

PM7_Electronigativity_ev 2.7075

PM7_Back_Donation_Energy_ev -0.647125

PM7_Electrophilicity_ev 1.41598536797373

OPENEYE_Name (~{E},3~{R},6~{S},7~{S},8~{S},12~{S},13~{S},15~{S})-15-azaniumyl-12-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-azaniumyl-4-carboxylato-1-hydroxy-butylidene]amino]-3-(carboxylatomethylimino)-3-hydroxy-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(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)O)[NH3+]

Canonical_SMILES O/C(=N[C@H](/C(=N/CC(=O)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/h38-39,45,52H/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,44,49,45,50,54,43,48,46,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/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;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;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;s41;s41;s42;s42;s47;s48;s52;s53;s54;s41;s42;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.1833,-1.7223,0;-6.8802,-9.2158,0;1.3889,-5.5081,0;-.9223,-6.133,0;-10.8577,-8.7924,0;-1.6945,-8.6635,0;3.2247,-8.0829,0;2.2646,1.2597,0;.811,-1.8282,0;-5.4831,-8.9964,0;-4.3053,-7.38,0;-7.9804,-10.1044,0;-7.7687,-8.1156,0;-3.5664,-2.9693,0;2.1971,-6.0969,0;-9.8633,-8.8983,0;-1.1056,-7.8553,0;3.0054,-6.6858,0;-3.9359,-5.1746,0;-4.5247,-5.9829,0;-3.347,-4.3664,0;-1.5804,-1.9417,0;-1.1417,-4.7359,0;-.7722,-2.5306,0;-6.2913,-8.4076,0;-.3334,-5.3247,0;3.8136,-7.2747,0;-5.1136,-6.7911,0;-8.8689,-9.0041,0;-2.1693,-2.7499,0;-5.7024,-7.5994,0;-7.8745,-9.11,0;-2.7581,-3.5582,0;1.0014,0,0;-.5168,-7.0471,0;.4748,-5.9136,0;.036,-3.1194,0;4.6218,-7.8635,0;-6.4746,-10.1299,0;-11.2632,-7.8783,0;-1.289,-9.5776,0;2.2304,-7.977,0;1.4947,-4.5137,0;-1.9167,-6.0271,0;-11.4465,-9.6007,0;-2.6889,-8.5577,0;3.6303,-8.997,0;-8.7631,-8.0097,0;-2.9775,-2.1611,0;-6.5107,-7.0105,0;.5007,1.5426,0;-1.9499,-4.147,0;-.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;-5.1886,-8.5923,0;-5.7775,-9.4006,0;-5.0789,-9.2909,0;-4.5998,-7.7841,0;-4.0109,-6.9759,0;-3.9012,-7.6744,0;-7.4832,-10.1573,0;-8.4776,-10.0514,0;-8.0333,-10.6016,0;-8.2659,-8.0627,0;-7.2715,-8.1685,0;-7.7158,-7.6184,0;-3.272,-2.5652,0;-3.8608,-3.3734,0;-3.9705,-2.6749,0;2.4915,-5.6928,0;1.9027,-6.5011,0;-9.8104,-8.4011,0;-9.9162,-9.3955,0;-.7015,-8.1497,0;-1.5097,-7.5609,0;3.2998,-6.2817,0;2.7109,-7.0899,0;-4.34,-4.8802,0;-3.5317,-5.4691,0;-4.9288,-5.6884,0;-4.1206,-6.2773,0;-3.7511,-4.072,0;-2.9429,-4.6608,0;-1.9845,-1.6473,0;-1.286,-1.5376,0;-.8472,-4.3318,0;-1.4361,-5.14,0;-1.0666,-2.9347,0;-6.6954,-8.1132,0;-.039,-4.9206,0;4.108,-6.8705,0;-5.5177,-6.4967,0;-8.9218,-9.5013,0;-1.7652,-3.0444,0;-5.2983,-7.8938,0;-.2584,-3.5235,0;.3305,-2.7153,0;4.9163,-7.4594,0;4.3274,-8.2676,0;1.9518,-4.3109,0;-2.2111,-6.4313,0;-9.1672,-7.7153,0;-2.9246,-1.6639,0;-6.4577,-6.5133,0;.4402,-3.4138,0;5.0259,-8.1579,0;

Duplicates ChEBI194060_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.sdf

Formula	C₃₇H₆₀N₅O₁₂S₂
MW	831.03
InChIKey	ABDAXTPVSGPMGJ-KZJIUUEMNA-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	-571.00314
PM7_Total_Energy_ev	-10185.98207
PM7_Electronic_Energy_ev	-127781.21933
PM7_Dipole_Debye	35.24235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.296
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	717.46
PM7_COSMO_Volue_cubic_ang	1002.06
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	5.296
PM7_Energy_Gap_ev	5.177
PM7_Global_Hardness_ev	2.5885
PM7_Global_Softness_ev	0.38632412594166504
PM7_Chemical_Potential_ev	-2.7075
PM7_Electronigativity_ev	2.7075
PM7_Back_Donation_Energy_ev	-0.647125
PM7_Electrophilicity_ev	1.41598536797373
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{S},13~{S},15~{S})-15-azaniumyl-12-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-azaniumyl-4-carboxylato-1-hydroxy-butylidene]amino]-3-(carboxylatomethylimino)-3-hydroxy-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(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)O)[NH3+]
Canonical_SMILES	O/C(=N[C@H](/C(=N/CC(=O)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/h38-39,45,52H/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,34,7,9,10,35,6,8,11,36,37,42,41,39,38,40,52,53,47,44,49,45,50,54,43,48,46,51,55,56/E:(5,6)(46,47)(48,49)(53,54)/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;s26;s29s32;s6s16s17s33;s18s25s34;s2d3;w8s21;w7s30;s28;s31;d6;d9;d10;d11;s7;s8;s9;s10;s11;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;s41;s41;s42;s42;s47;s48;s52;s53;s54;s41;s42;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.1833,-1.7223,0;-6.8802,-9.2158,0;1.3889,-5.5081,0;-.9223,-6.133,0;-10.8577,-8.7924,0;-1.6945,-8.6635,0;3.2247,-8.0829,0;2.2646,1.2597,0;.811,-1.8282,0;-5.4831,-8.9964,0;-4.3053,-7.38,0;-7.9804,-10.1044,0;-7.7687,-8.1156,0;-3.5664,-2.9693,0;2.1971,-6.0969,0;-9.8633,-8.8983,0;-1.1056,-7.8553,0;3.0054,-6.6858,0;-3.9359,-5.1746,0;-4.5247,-5.9829,0;-3.347,-4.3664,0;-1.5804,-1.9417,0;-1.1417,-4.7359,0;-.7722,-2.5306,0;-6.2913,-8.4076,0;-.3334,-5.3247,0;3.8136,-7.2747,0;-5.1136,-6.7911,0;-8.8689,-9.0041,0;-2.1693,-2.7499,0;-5.7024,-7.5994,0;-7.8745,-9.11,0;-2.7581,-3.5582,0;1.0014,0,0;-.5168,-7.0471,0;.4748,-5.9136,0;.036,-3.1194,0;4.6218,-7.8635,0;-6.4746,-10.1299,0;-11.2632,-7.8783,0;-1.289,-9.5776,0;2.2304,-7.977,0;1.4947,-4.5137,0;-1.9167,-6.0271,0;-11.4465,-9.6007,0;-2.6889,-8.5577,0;3.6303,-8.997,0;-8.7631,-8.0097,0;-2.9775,-2.1611,0;-6.5107,-7.0105,0;.5007,1.5426,0;-1.9499,-4.147,0;-.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;-5.1886,-8.5923,0;-5.7775,-9.4006,0;-5.0789,-9.2909,0;-4.5998,-7.7841,0;-4.0109,-6.9759,0;-3.9012,-7.6744,0;-7.4832,-10.1573,0;-8.4776,-10.0514,0;-8.0333,-10.6016,0;-8.2659,-8.0627,0;-7.2715,-8.1685,0;-7.7158,-7.6184,0;-3.272,-2.5652,0;-3.8608,-3.3734,0;-3.9705,-2.6749,0;2.4915,-5.6928,0;1.9027,-6.5011,0;-9.8104,-8.4011,0;-9.9162,-9.3955,0;-.7015,-8.1497,0;-1.5097,-7.5609,0;3.2998,-6.2817,0;2.7109,-7.0899,0;-4.34,-4.8802,0;-3.5317,-5.4691,0;-4.9288,-5.6884,0;-4.1206,-6.2773,0;-3.7511,-4.072,0;-2.9429,-4.6608,0;-1.9845,-1.6473,0;-1.286,-1.5376,0;-.8472,-4.3318,0;-1.4361,-5.14,0;-1.0666,-2.9347,0;-6.6954,-8.1132,0;-.039,-4.9206,0;4.108,-6.8705,0;-5.5177,-6.4967,0;-8.9218,-9.5013,0;-1.7652,-3.0444,0;-5.2983,-7.8938,0;-.2584,-3.5235,0;.3305,-2.7153,0;4.9163,-7.4594,0;4.3274,-8.2676,0;1.9518,-4.3109,0;-2.2111,-6.4313,0;-9.1672,-7.7153,0;-2.9246,-1.6639,0;-6.4577,-6.5133,0;.4402,-3.4138,0;5.0259,-8.1579,0;
Duplicates	ChEBI194060_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194060_s0_p7_t0.sdf