CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194059_s0_p0_t0 (107394)

Formula C₃₇H₆₁N₅O₁₂S₂

MW 832.04

InChIKey APTRESWJFASOON-RHZUKDGFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 35

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 17

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.28

logP 4.6182

PSA 373.31

MR 218.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.36745

PM7_Total_Energy_ev -10198.14903

PM7_Electronic_Energy_ev -128168.4708

PM7_Dipole_Debye 6.09879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 754.96

PM7_COSMO_Volue_cubic_ang 1036.56

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 2.746814003206841

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

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)N)O)N

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)N)/CC[C@@H](C(=O)O)N

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)/f/h44-45,47,51-52H

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)/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,49,44,50,45,53,43,48,51,46,54,55,56/E:(5,6)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-8.0607,-9.593,0;-1.1084,-6.616,0;-.3362,-4.0854,0;-12.0382,-9.1696,0;1.8359,-2.5748,0;-3.4639,-9.8489,0;2.2646,1.2597,0;-1.9888,.2117,0;-6.6636,-9.3736,0;-5.4859,-7.7571,0;-8.9492,-8.4928,0;-9.1609,-10.4815,0;-4.7469,-3.3465,0;-1.6973,-7.4242,0;-11.0438,-9.2754,0;1.247,-3.383,0;-2.2862,-8.2325,0;-5.1164,-5.5518,0;-5.7053,-6.36,0;-4.5275,-4.7436,0;-2.761,-2.3189,0;-1.7333,-4.3048,0;-2.1721,-1.5106,0;-7.4718,-8.7848,0;-.9251,-4.8937,0;-2.875,-9.0407,0;-6.2941,-7.1683,0;-10.0494,-9.3813,0;-6.883,-7.9765,0;-3.3498,-3.1271,0;-9.0551,-9.4871,0;-3.9387,-3.9353,0;1.0014,0,0;.6581,-4.1913,0;-1.514,-5.7019,0;-1.3639,-2.0995,0;-3.6833,-8.4518,0;-7.6552,-10.5071,0;-12.6271,-9.9778,0;2.8302,-2.6807,0;-4.4583,-9.7431,0;-.1141,-6.7218,0;-.7418,-3.1714,0;-12.4437,-8.2555,0;1.4303,-1.6607,0;-3.0584,-10.763,0;-10.1553,-10.3757,0;-7.6912,-7.3877,0;-3.1304,-4.5242,0;.5007,1.5426,0;-2.5416,-3.716,0;-.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;-6.3692,-8.9695,0;-6.958,-9.7777,0;-6.2595,-9.668,0;-5.7803,-8.1613,0;-5.1914,-7.353,0;-5.0818,-8.0516,0;-8.452,-8.5457,0;-9.4464,-8.4398,0;-8.8963,-7.9956,0;-9.6581,-10.4286,0;-8.6637,-10.5344,0;-9.2138,-10.9787,0;-4.4525,-2.9424,0;-5.0413,-3.7506,0;-5.151,-3.052,0;-1.2932,-7.7187,0;-2.1014,-7.1298,0;-11.0968,-9.7726,0;-10.9909,-8.7783,0;1.6511,-3.6775,0;.8429,-3.0886,0;-1.882,-8.5269,0;-2.6903,-7.938,0;-4.7123,-5.8462,0;-5.5205,-5.2574,0;-6.1094,-6.0656,0;-5.3011,-6.6545,0;-4.1234,-5.038,0;-4.9317,-4.4491,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-2.0278,-4.7089,0;-1.4389,-3.9007,0;-2.5762,-1.2162,0;-7.8759,-8.4903,0;-.521,-5.1881,0;-2.4709,-9.3351,0;-6.6982,-6.8738,0;-9.9965,-8.8841,0;-6.4788,-8.2709,0;-3.7539,-2.8327,0;-.9068,-1.8967,0;-1.4168,-2.5967,0;-4.1403,-8.6546,0;-3.6303,-7.9547,0;.1804,-6.3177,0;-.4473,-2.7672,0;-12.9409,-8.2026,0;1.7248,-1.2566,0;-2.5612,-10.8159,0;-10.6123,-10.5784,0;-7.6383,-6.8905,0;-3.1834,-5.0214,0;

Duplicates ChEBI194059_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.sdf

Formula	C₃₇H₆₁N₅O₁₂S₂
MW	832.04
InChIKey	APTRESWJFASOON-RHZUKDGFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	35
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	17
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.28
logP	4.6182
PSA	373.31
MR	218.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.36745
PM7_Total_Energy_ev	-10198.14903
PM7_Electronic_Energy_ev	-128168.4708
PM7_Dipole_Debye	6.09879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	754.96
PM7_COSMO_Volue_cubic_ang	1036.56
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	2.746814003206841
OPENEYE_Name	(~{E},3~{R},6~{S},7~{S},8~{S},12~{R},13~{S},15~{S})-15-amino-13-[(2~{R},3~{Z})-2-[(~{Z})-[(4~{S})-4-amino-4-carboxy-1-hydroxy-butylidene]amino]-3-(carboxymethylimino)-3-hydroxy-propyl]sulfanyl-3,7,12-trihydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methylthiazol-4-yl)-5-oxo-heptadec-16-enoic acid
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)N)O)N
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)N)/CC[C@@H](C(=O)O)N
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)/f/h44-45,47,51-52H
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)/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:15,13,14,12,16,17,18,23,24,22,19,25,4,26,20,21,1,27,32,5,29,3,2,31,28,30,33,35,7,9,10,34,6,8,11,36,37,42,41,39,38,40,52,47,49,44,50,45,53,43,48,51,46,54,55,56/E:(5,6)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;s50;s51;s52;s53;s54;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.5832,-.7024,0;-8.0607,-9.593,0;-1.1084,-6.616,0;-.3362,-4.0854,0;-12.0382,-9.1696,0;1.8359,-2.5748,0;-3.4639,-9.8489,0;2.2646,1.2597,0;-1.9888,.2117,0;-6.6636,-9.3736,0;-5.4859,-7.7571,0;-8.9492,-8.4928,0;-9.1609,-10.4815,0;-4.7469,-3.3465,0;-1.6973,-7.4242,0;-11.0438,-9.2754,0;1.247,-3.383,0;-2.2862,-8.2325,0;-5.1164,-5.5518,0;-5.7053,-6.36,0;-4.5275,-4.7436,0;-2.761,-2.3189,0;-1.7333,-4.3048,0;-2.1721,-1.5106,0;-7.4718,-8.7848,0;-.9251,-4.8937,0;-2.875,-9.0407,0;-6.2941,-7.1683,0;-10.0494,-9.3813,0;-6.883,-7.9765,0;-3.3498,-3.1271,0;-9.0551,-9.4871,0;-3.9387,-3.9353,0;1.0014,0,0;.6581,-4.1913,0;-1.514,-5.7019,0;-1.3639,-2.0995,0;-3.6833,-8.4518,0;-7.6552,-10.5071,0;-12.6271,-9.9778,0;2.8302,-2.6807,0;-4.4583,-9.7431,0;-.1141,-6.7218,0;-.7418,-3.1714,0;-12.4437,-8.2555,0;1.4303,-1.6607,0;-3.0584,-10.763,0;-10.1553,-10.3757,0;-7.6912,-7.3877,0;-3.1304,-4.5242,0;.5007,1.5426,0;-2.5416,-3.716,0;-.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;-6.3692,-8.9695,0;-6.958,-9.7777,0;-6.2595,-9.668,0;-5.7803,-8.1613,0;-5.1914,-7.353,0;-5.0818,-8.0516,0;-8.452,-8.5457,0;-9.4464,-8.4398,0;-8.8963,-7.9956,0;-9.6581,-10.4286,0;-8.6637,-10.5344,0;-9.2138,-10.9787,0;-4.4525,-2.9424,0;-5.0413,-3.7506,0;-5.151,-3.052,0;-1.2932,-7.7187,0;-2.1014,-7.1298,0;-11.0968,-9.7726,0;-10.9909,-8.7783,0;1.6511,-3.6775,0;.8429,-3.0886,0;-1.882,-8.5269,0;-2.6903,-7.938,0;-4.7123,-5.8462,0;-5.5205,-5.2574,0;-6.1094,-6.0656,0;-5.3011,-6.6545,0;-4.1234,-5.038,0;-4.9317,-4.4491,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;-2.0278,-4.7089,0;-1.4389,-3.9007,0;-2.5762,-1.2162,0;-7.8759,-8.4903,0;-.521,-5.1881,0;-2.4709,-9.3351,0;-6.6982,-6.8738,0;-9.9965,-8.8841,0;-6.4788,-8.2709,0;-3.7539,-2.8327,0;-.9068,-1.8967,0;-1.4168,-2.5967,0;-4.1403,-8.6546,0;-3.6303,-7.9547,0;.1804,-6.3177,0;-.4473,-2.7672,0;-12.9409,-8.2026,0;1.7248,-1.2566,0;-2.5612,-10.8159,0;-10.6123,-10.5784,0;-7.6383,-6.8905,0;-3.1834,-5.0214,0;
Duplicates	ChEBI194059_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194059_s0_p0_t0.sdf