CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194489 (107695)

Formula C₃₁H₄₆N₂O₈S₂

MW 638.83

InChIKey IWXUKMUCNIDVNW-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 9

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.32

logP 4.9245

PSA 214.66

MR 171.913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.5052

PM7_Total_Energy_ev -7517.65848

PM7_Electronic_Energy_ev -79418.29854

PM7_Dipole_Debye 3.15901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 646.13

PM7_COSMO_Volue_cubic_ang 802.46

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 3.4658347785692163

OPENEYE_Name [9-oxo-9-[(5-oxo-4~{H}-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (~{E})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[(~{E},4~{R},5~{S})-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoate

SMILES c1c-2[nH]c(=O)c(c2ss1)NC(=O)CCCCCCCCOC(=O)C=C(C)CC3C(C(C(CO3)CC=CC(C)C(C)O)O)O

Canonical_SMILES O=C(Nc1c(=O)[nH]c2c1ssc2)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C/C=C/[C@H]([C@@H](O)C)C)C

InChI 1/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/f/h32-33H

InChI_3D 1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1

AuxInfo 1/1/N:17,18,19,25,26,24,27,23,28,7,8,20,22,29,21,6,12,1,9,30,31,13,2,16,11,10,3,14,15,4,5,32,33,40,36,35,38,39,34,41,37,42,43/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;;w7;w6;s6;;;s12;s13;s14;s15;s9;;;s7s13;s9s16;s11;s22;s23;s24;s25;s26;s27;s28;s8s18;s19s30;s2s5;s3s11;d5;d10;d11;s12s16;s14;s15;s31;s10s29;s1;s4s42;s1;s6;s7;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;s40;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-3.5921,11.4498,0;-5.4699,18.7661,0;-6.4472,18.9782,0;-4.5681,11.6676,0;-3.2928,10.4956,0;.3773,1.6905,0;-4.0174,15.3511,0;-4.6314,16.1471,0;-5.6221,16.0112,0;-6.0052,15.0874,0;-5.3913,14.2915,0;-5.2447,10.9313,0;-5.7998,20.2355,0;-8.6569,19.3207,0;-5.165,17.8137,0;-4.8674,12.6217,0;.078,2.6446,0;-.2214,3.5987,0;-.5207,4.5529,0;-.8201,5.507,0;-1.1194,6.4612,0;-1.4187,7.4153,0;-1.7181,8.3695,0;-2.0174,9.3236,0;-6.7521,19.9306,0;-7.7045,19.6257,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;-3.9694,9.7593,0;1.3533,1.4726,0;-4.3943,14.4193,0;-7.3312,16.3873,0;-7.1855,13.7954,0;-8.0094,20.578,0;-2.3168,10.2778,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-3.2538,11.8179,0;-5.1338,19.1362,0;-6.7833,18.6081,0;-3.6813,15.7213,0;-3.594,15.0852,0;-4.1887,16.3795,0;-5.6021,16.5108,0;-6.427,15.3558,0;-5.8347,14.0604,0;-4.8766,10.593,0;-5.6129,11.2696,0;-5.583,10.5631,0;-5.6473,19.7593,0;-5.9522,20.7117,0;-5.3236,20.388,0;-8.5044,18.8445,0;-8.8093,19.7969,0;-9.1331,19.1682,0;-4.6888,17.9662,0;-5.6412,17.6613,0;-5.3445,12.4721,0;-4.3903,12.7714,0;.555,2.7943,0;-.3991,2.4949,0;.2557,3.7484,0;-.6985,3.4491,0;-.0436,4.7026,0;-.9978,4.4032,0;-.343,5.6567,0;-1.2971,5.3574,0;-.6423,6.6109,0;-1.5965,6.3115,0;-.9417,7.565,0;-1.8958,7.2657,0;-1.241,8.5192,0;-2.1952,8.2198,0;-1.5404,9.4733,0;-2.4945,9.174,0;-6.9046,20.4068,0;-7.552,19.1495,0;-.1757,-2.0998,0;-.7873,1.0631,0;-7.4823,16.864,0;-7.6738,13.9029,0;-8.4981,20.6841,0;

Duplicates ChEBI194489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.sdf

Formula	C₃₁H₄₆N₂O₈S₂
MW	638.83
InChIKey	IWXUKMUCNIDVNW-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	9
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.32
logP	4.9245
PSA	214.66
MR	171.913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.5052
PM7_Total_Energy_ev	-7517.65848
PM7_Electronic_Energy_ev	-79418.29854
PM7_Dipole_Debye	3.15901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	646.13
PM7_COSMO_Volue_cubic_ang	802.46
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	3.4658347785692163
OPENEYE_Name	[9-oxo-9-[(5-oxo-4~{H}-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (~{E})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[(~{E},4~{R},5~{S})-5-hydroxy-4-methyl-hex-2-enyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoate
SMILES	c1c-2[nH]c(=O)c(c2ss1)NC(=O)CCCCCCCCOC(=O)C=C(C)CC3C(C(C(CO3)CC=CC(C)C(C)O)O)O
Canonical_SMILES	O=C(Nc1c(=O)[nH]c2c1ssc2)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C/C=C/[C@H]([C@@H](O)C)C)C
InChI	1/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/f/h32-33H
InChI_3D	1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1
AuxInfo	1/1/N:17,18,19,25,26,24,27,23,28,7,8,20,22,29,21,6,12,1,9,30,31,13,2,16,11,10,3,14,15,4,5,32,33,40,36,35,38,39,34,41,37,42,43/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;;w7;w6;s6;;;s12;s13;s14;s15;s9;;;s7s13;s9s16;s11;s22;s23;s24;s25;s26;s27;s28;s8s18;s19s30;s2s5;s3s11;d5;d10;d11;s12s16;s14;s15;s31;s10s29;s1;s4s42;s1;s6;s7;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s38;s39;s40;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-3.5921,11.4498,0;-5.4699,18.7661,0;-6.4472,18.9782,0;-4.5681,11.6676,0;-3.2928,10.4956,0;.3773,1.6905,0;-4.0174,15.3511,0;-4.6314,16.1471,0;-5.6221,16.0112,0;-6.0052,15.0874,0;-5.3913,14.2915,0;-5.2447,10.9313,0;-5.7998,20.2355,0;-8.6569,19.3207,0;-5.165,17.8137,0;-4.8674,12.6217,0;.078,2.6446,0;-.2214,3.5987,0;-.5207,4.5529,0;-.8201,5.507,0;-1.1194,6.4612,0;-1.4187,7.4153,0;-1.7181,8.3695,0;-2.0174,9.3236,0;-6.7521,19.9306,0;-7.7045,19.6257,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;-3.9694,9.7593,0;1.3533,1.4726,0;-4.3943,14.4193,0;-7.3312,16.3873,0;-7.1855,13.7954,0;-8.0094,20.578,0;-2.3168,10.2778,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-3.2538,11.8179,0;-5.1338,19.1362,0;-6.7833,18.6081,0;-3.6813,15.7213,0;-3.594,15.0852,0;-4.1887,16.3795,0;-5.6021,16.5108,0;-6.427,15.3558,0;-5.8347,14.0604,0;-4.8766,10.593,0;-5.6129,11.2696,0;-5.583,10.5631,0;-5.6473,19.7593,0;-5.9522,20.7117,0;-5.3236,20.388,0;-8.5044,18.8445,0;-8.8093,19.7969,0;-9.1331,19.1682,0;-4.6888,17.9662,0;-5.6412,17.6613,0;-5.3445,12.4721,0;-4.3903,12.7714,0;.555,2.7943,0;-.3991,2.4949,0;.2557,3.7484,0;-.6985,3.4491,0;-.0436,4.7026,0;-.9978,4.4032,0;-.343,5.6567,0;-1.2971,5.3574,0;-.6423,6.6109,0;-1.5965,6.3115,0;-.9417,7.565,0;-1.8958,7.2657,0;-1.241,8.5192,0;-2.1952,8.2198,0;-1.5404,9.4733,0;-2.4945,9.174,0;-6.9046,20.4068,0;-7.552,19.1495,0;-.1757,-2.0998,0;-.7873,1.0631,0;-7.4823,16.864,0;-7.6738,13.9029,0;-8.4981,20.6841,0;
Duplicates	ChEBI194489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194489.sdf