CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186392 (100929)

Formula C₃₇H₆₂N₄O₇S₃

MW 771.1

InChIKey STGNMXQTWDOGSE-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 115

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.54

logP 4.64

PSA 241.77

MR 219.779

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.21796

PM7_Total_Energy_ev -8725.19405

PM7_Electronic_Energy_ev -117152.87478

PM7_Dipole_Debye 6.98949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 642.01

PM7_COSMO_Volue_cubic_ang 1002.16

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.9168757628879365

OPENEYE_Name ethyl (2~{R},3~{S},4~{S},5~{S})-4-[[(4~{S})-2-[(4~{R})-2-[2-[(2~{S},3~{R},4~{R},5~{S},6~{S},7~{R})-4,6-dihydroxy-2-methoxy-3,5,7-trimethyl-decyl]thiazol-4-yl]-4-methyl-5~{H}-thiazol-4-yl]-4-methyl-5~{H}-thiazole-4-carbonyl]amino]-3-hydroxy-2,5-dimethyl-heptanoate

SMILES c1c(nc(s1)CC(C(C)C(C(C)C(C(C)CCC)O)O)OC)C2=NC(CS2)(C3=NC(CS3)(C(=O)NC(C(C)CC)C(C(C(=O)OCC)C)O)C)C

Canonical_SMILES CCC[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H](Cc1scc(n1)C1=N[C@@](CS1)(C)C1=N[C@@](CS1)(C)C(=O)N[C@H]([C@H]([C@H](C(=O)OCC)C)O)[C@H](CC)C)OC)C)O)C)O)C

InChI 1/C37H62N4O7S3/c1-12-15-21(5)29(42)23(7)30(43)22(6)26(47-11)16-27-38-25(17-49-27)32-40-37(10,19-50-32)35-41-36(9,18-51-35)34(46)39-28(20(4)13-2)31(44)24(8)33(45)48-14-3/h17,20-24,26,28-31,42-44H,12-16,18-19H2,1-11H3,(H,39,46)/f/h39H

InChI_3D 1S/C37H62N4O7S3/c1-12-15-21(5)29(42)23(7)30(43)22(6)26(47-11)16-27-38-25(17-49-27)32-40-37(10,19-50-32)35-41-36(9,18-51-35)34(46)39-28(20(4)13-2)31(44)24(8)33(45)48-14-3/h17,20-24,26,28-31,42-44H,12-16,18-19H2,1-11H3,(H,39,46)/t20-,21+,22-,23-,24+,26-,28-,29-,30-,31-,36+,37+/m0/s1

AuxInfo 1/1/N:14,15,16,18,19,20,21,17,13,12,22,24,25,27,26,23,1,9,8,29,30,31,32,28,2,34,3,33,36,37,35,4,7,6,5,11,10,38,41,39,40,45,46,44,43,42,48,47,49,50,51/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;;;;s5s8;s6s9;s10;s11;;;;;;;;;;s3;s14;s15;s24;s16;s7s17;s18s25;s19s26;s20;s21;s29;s23s31;s28s33;s30s32;s31s32;s2d3;d4s10;d5s11;s6s33;d6;d7;s35;s36;s37;s7s27;s22s34;s1s3;s4s8;s5s9;s1;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s41;s44;s45;s46;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.0305,-1.4144,0;-.8648,-3.7001,0;-1.2374,-6.5969,0;1.004,-10.0858,0;-2.3408,-2.3664,0;.536,-4.513,0;-1.5333,-2.9563,0;-.2069,-5.1825,0;-2.7066,-4.2548,0;1.0931,-6.354,0;10.8278,4.0294,0;-3.8454,-6.5526,0;2.5146,-12.2579,0;.7846,-8.6887,0;-2.8178,-8.5386,0;8.2811,2.1547,0;4.4753,.9237,0;6.3782,1.5392,0;2.6005,3.4703,0;2.2646,1.2597,0;9.8763,3.7217,0;-3.0372,-7.1415,0;8.9248,3.4139,0;1.7064,-11.669,0;.1958,-9.4969,0;-2.229,-7.7303,0;7.9734,3.1062,0;4.1675,1.8752,0;6.0704,2.4907,0;-1.4207,-8.3192,0;3.216,1.5674,0;-.6125,-8.908,0;7.0219,2.7984,0;5.119,2.1829,0;1.0014,0,0;-.7232,-2.3677,0;-1.073,-4.6798,0;-.8319,-7.511,0;-2.2318,-6.491,0;1.9181,-9.6802,0;-1.2013,-9.7163,0;6.7141,3.7499,0;4.8112,3.1344,0;.8981,-11.0801,0;2.9083,2.5189,0;.5007,1.5426,0;-2.035,-1.414,0;.1343,-3.5969,0;-.7821,1.1062,0;-2.5911,-2.7992,0;-2.7978,-2.1637,0;.8292,-4.9179,0;.9699,-4.2645,0;-2.3356,-4.59,0;-3.0418,-4.6257,0;-3.0776,-3.9195,0;.7584,-6.7254,0;1.4278,-5.9826,0;1.4645,-6.6887,0;10.9816,3.5537,0;10.6739,4.5052,0;11.3035,4.1833,0;-4.1399,-6.9567,0;-3.551,-6.1485,0;-4.2495,-6.2582,0;2.2202,-12.662,0;2.809,-11.8537,0;2.9187,-12.5523,0;.3805,-8.3942,0;1.1887,-8.9831,0;1.079,-8.2846,0;-2.4137,-8.833,0;-3.2219,-8.2441,0;-3.1122,-8.9427,0;7.8054,2.0008,0;8.7568,2.3086,0;8.435,1.679,0;4.951,1.0776,0;3.9995,.7698,0;4.6291,.448,0;5.9025,1.3853,0;6.8539,1.6931,0;6.5321,1.0635,0;3.0763,3.6242,0;2.1248,3.3165,0;2.4466,3.9461,0;2.1107,1.7354,0;2.4184,.7839,0;9.7224,4.1974,0;10.0302,3.246,0;-2.7428,-6.7374,0;-3.3316,-7.5456,0;8.771,3.8897,0;9.0787,2.9382,0;2.0008,-11.2649,0;1.4119,-12.0731,0;-.0987,-9.901,0;-1.9345,-7.3262,0;7.8195,3.5819,0;4.0136,2.3509,0;5.9166,2.9664,0;-1.7152,-8.7233,0;3.3699,1.0917,0;-.3181,-8.5039,0;7.1758,2.3227,0;5.2728,1.7072,0;-.3347,-7.5639,0;-.9986,-10.1733,0;7.0492,4.121,0;4.3223,3.239,0;

Duplicates ChEBI186392

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.sdf

Formula	C₃₇H₆₂N₄O₇S₃
MW	771.1
InChIKey	STGNMXQTWDOGSE-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	115
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.54
logP	4.64
PSA	241.77
MR	219.779
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.21796
PM7_Total_Energy_ev	-8725.19405
PM7_Electronic_Energy_ev	-117152.87478
PM7_Dipole_Debye	6.98949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	642.01
PM7_COSMO_Volue_cubic_ang	1002.16
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.9168757628879365
OPENEYE_Name	ethyl (2~{R},3~{S},4~{S},5~{S})-4-[[(4~{S})-2-[(4~{R})-2-[2-[(2~{S},3~{R},4~{R},5~{S},6~{S},7~{R})-4,6-dihydroxy-2-methoxy-3,5,7-trimethyl-decyl]thiazol-4-yl]-4-methyl-5~{H}-thiazol-4-yl]-4-methyl-5~{H}-thiazole-4-carbonyl]amino]-3-hydroxy-2,5-dimethyl-heptanoate
SMILES	c1c(nc(s1)CC(C(C)C(C(C)C(C(C)CCC)O)O)OC)C2=NC(CS2)(C3=NC(CS3)(C(=O)NC(C(C)CC)C(C(C(=O)OCC)C)O)C)C
Canonical_SMILES	CCC[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H](Cc1scc(n1)C1=N[C@@](CS1)(C)C1=N[C@@](CS1)(C)C(=O)N[C@H]([C@H]([C@H](C(=O)OCC)C)O)[C@H](CC)C)OC)C)O)C)O)C
InChI	1/C37H62N4O7S3/c1-12-15-21(5)29(42)23(7)30(43)22(6)26(47-11)16-27-38-25(17-49-27)32-40-37(10,19-50-32)35-41-36(9,18-51-35)34(46)39-28(20(4)13-2)31(44)24(8)33(45)48-14-3/h17,20-24,26,28-31,42-44H,12-16,18-19H2,1-11H3,(H,39,46)/f/h39H
InChI_3D	1S/C37H62N4O7S3/c1-12-15-21(5)29(42)23(7)30(43)22(6)26(47-11)16-27-38-25(17-49-27)32-40-37(10,19-50-32)35-41-36(9,18-51-35)34(46)39-28(20(4)13-2)31(44)24(8)33(45)48-14-3/h17,20-24,26,28-31,42-44H,12-16,18-19H2,1-11H3,(H,39,46)/t20-,21+,22-,23-,24+,26-,28-,29-,30-,31-,36+,37+/m0/s1
AuxInfo	1/1/N:14,15,16,18,19,20,21,17,13,12,22,24,25,27,26,23,1,9,8,29,30,31,32,28,2,34,3,33,36,37,35,4,7,6,5,11,10,38,41,39,40,45,46,44,43,42,48,47,49,50,51/F:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;;;;s5s8;s6s9;s10;s11;;;;;;;;;;s3;s14;s15;s24;s16;s7s17;s18s25;s19s26;s20;s21;s29;s23s31;s28s33;s30s32;s31s32;s2d3;d4s10;d5s11;s6s33;d6;d7;s35;s36;s37;s7s27;s22s34;s1s3;s4s8;s5s9;s1;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s41;s44;s45;s46;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.0305,-1.4144,0;-.8648,-3.7001,0;-1.2374,-6.5969,0;1.004,-10.0858,0;-2.3408,-2.3664,0;.536,-4.513,0;-1.5333,-2.9563,0;-.2069,-5.1825,0;-2.7066,-4.2548,0;1.0931,-6.354,0;10.8278,4.0294,0;-3.8454,-6.5526,0;2.5146,-12.2579,0;.7846,-8.6887,0;-2.8178,-8.5386,0;8.2811,2.1547,0;4.4753,.9237,0;6.3782,1.5392,0;2.6005,3.4703,0;2.2646,1.2597,0;9.8763,3.7217,0;-3.0372,-7.1415,0;8.9248,3.4139,0;1.7064,-11.669,0;.1958,-9.4969,0;-2.229,-7.7303,0;7.9734,3.1062,0;4.1675,1.8752,0;6.0704,2.4907,0;-1.4207,-8.3192,0;3.216,1.5674,0;-.6125,-8.908,0;7.0219,2.7984,0;5.119,2.1829,0;1.0014,0,0;-.7232,-2.3677,0;-1.073,-4.6798,0;-.8319,-7.511,0;-2.2318,-6.491,0;1.9181,-9.6802,0;-1.2013,-9.7163,0;6.7141,3.7499,0;4.8112,3.1344,0;.8981,-11.0801,0;2.9083,2.5189,0;.5007,1.5426,0;-2.035,-1.414,0;.1343,-3.5969,0;-.7821,1.1062,0;-2.5911,-2.7992,0;-2.7978,-2.1637,0;.8292,-4.9179,0;.9699,-4.2645,0;-2.3356,-4.59,0;-3.0418,-4.6257,0;-3.0776,-3.9195,0;.7584,-6.7254,0;1.4278,-5.9826,0;1.4645,-6.6887,0;10.9816,3.5537,0;10.6739,4.5052,0;11.3035,4.1833,0;-4.1399,-6.9567,0;-3.551,-6.1485,0;-4.2495,-6.2582,0;2.2202,-12.662,0;2.809,-11.8537,0;2.9187,-12.5523,0;.3805,-8.3942,0;1.1887,-8.9831,0;1.079,-8.2846,0;-2.4137,-8.833,0;-3.2219,-8.2441,0;-3.1122,-8.9427,0;7.8054,2.0008,0;8.7568,2.3086,0;8.435,1.679,0;4.951,1.0776,0;3.9995,.7698,0;4.6291,.448,0;5.9025,1.3853,0;6.8539,1.6931,0;6.5321,1.0635,0;3.0763,3.6242,0;2.1248,3.3165,0;2.4466,3.9461,0;2.1107,1.7354,0;2.4184,.7839,0;9.7224,4.1974,0;10.0302,3.246,0;-2.7428,-6.7374,0;-3.3316,-7.5456,0;8.771,3.8897,0;9.0787,2.9382,0;2.0008,-11.2649,0;1.4119,-12.0731,0;-.0987,-9.901,0;-1.9345,-7.3262,0;7.8195,3.5819,0;4.0136,2.3509,0;5.9166,2.9664,0;-1.7152,-8.7233,0;3.3699,1.0917,0;-.3181,-8.5039,0;7.1758,2.3227,0;5.2728,1.7072,0;-.3347,-7.5639,0;-.9986,-10.1733,0;7.0492,4.121,0;4.3223,3.239,0;
Duplicates	ChEBI186392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186392.sdf