CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193931_s0_p7 (107274)

Formula C₂₉H₃₆N₃O₁₃S

MW 666.68

InChIKey YLVGWHMRVJRXNI-ZTSWTGEUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -3.39

logP -0.4179

PSA 291.94

MR 163.104

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -580.6649

PM7_Total_Energy_ev -8625.50369

PM7_Electronic_Energy_ev -99203.94258

PM7_Dipole_Debye 7.38155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.447

PM7_LUMO_Energy_ev 0.687

PM7_COSMO_Area_square_ang 494.02

PM7_COSMO_Volue_cubic_ang 753.65

PM7_Electron_Affinity_ev -0.687

PM7_Ionization_Energy_ev 6.447

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -2.88

PM7_Electronigativity_ev 2.88

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 1.1626576955424726

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C)C)c1oc(=O)ccc1cc2)(O)C

InChI 1/C29H37N3O13S/c1-13(14(2)46-11-17(26(38)31-10-20(35)36)32-19(34)8-6-16(30)27(39)40)28(41)45-24-22-18(43-25(24)29(3,42)12-33)7-4-15-5-9-21(37)44-23(15)22/h4-5,7,9,13-14,16-17,24-25,33,42H,6,8,10-12,30H2,1-3H3,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p-1/fC29H36N3O13S/h30-32H/q-1

InChI_3D 1S/C29H37N3O13S/c1-13(14(2)46-11-17(26(38)31-10-20(35)36)32-19(34)8-6-16(30)27(39)40)28(41)45-24-22-18(43-25(24)29(3,42)12-33)7-4-15-5-9-21(37)44-23(15)22/h4-5,7,9,13-14,16-17,24-25,33,42H,6,8,10-12,30H2,1-3H3,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p+1/t13-,14+,16+,17+,24+,25-,29-/m0/s1

AuxInfo 1/1/N:17,18,19,1,7,22,2,20,8,21,24,23,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,43,34,36,41,33,35,38,42,37,44,40,39,45,46/E:(35,36)(39,40)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;s10;s12;s20;;;s11s24;s13s17;s14s22;s18s26;s16s19s23;s27;s11s21;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s23;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s43;s44;s30;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-4.0375,4.2459,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-6.9123,5.5633,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;6.4352,3.4412,0;-5.0317,4.3536,0;-3.0446,7.524,0;-6.0259,4.4613,0;5.789,2.1832,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-7.0201,4.5691,0;.5296,4.6221,0;5.4831,3.1353,0;-8.0143,4.6768,0;-3.1524,6.5298,0;-3.4471,5.053,0;-.8675,1.5031,0;-3.6337,3.331,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.9975,5.967,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-7.7195,6.1536,0;6.0949,1.2312,0;5.1772,4.0873,0;1.8198,2.6053,0;-.4646,4.7298,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;3.7146,3.0893,0;.8112,2.5799,0;-.183,2.6876,0;.2603,2.1366,0;.1402,5.6701,0;1.1344,5.5624,0;.6912,6.1134,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-4.9778,4.8507,0;-5.0856,3.8565,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-6.0798,3.9643,0;-5.972,4.9584,0;6.2651,2.3362,0;5.313,2.0303,0;-1.5126,4.3405,0;-1.4049,5.3346,0;-2.5068,4.4482,0;-.0752,3.6818,0;-7.0739,4.072,0;1.0267,4.5682,0;-8.0681,4.1797,0;-7.9604,5.1739,0;-3.6098,6.3279,0;-3.649,5.5104,0;6.5837,1.1256,0;5.5129,4.4578,0;-8.5113,4.7307,0;

Duplicates ChEBI193931_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₁₃S
MW	666.68
InChIKey	YLVGWHMRVJRXNI-ZTSWTGEUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-3.39
logP	-0.4179
PSA	291.94
MR	163.104
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-580.6649
PM7_Total_Energy_ev	-8625.50369
PM7_Electronic_Energy_ev	-99203.94258
PM7_Dipole_Debye	7.38155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.447
PM7_LUMO_Energy_ev	0.687
PM7_COSMO_Area_square_ang	494.02
PM7_COSMO_Volue_cubic_ang	753.65
PM7_Electron_Affinity_ev	-0.687
PM7_Ionization_Energy_ev	6.447
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-2.88
PM7_Electronigativity_ev	2.88
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	1.1626576955424726
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C)C)c1oc(=O)ccc1cc2)(O)C
InChI	1/C29H37N3O13S/c1-13(14(2)46-11-17(26(38)31-10-20(35)36)32-19(34)8-6-16(30)27(39)40)28(41)45-24-22-18(43-25(24)29(3,42)12-33)7-4-15-5-9-21(37)44-23(15)22/h4-5,7,9,13-14,16-17,24-25,33,42H,6,8,10-12,30H2,1-3H3,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p-1/fC29H36N3O13S/h30-32H/q-1
InChI_3D	1S/C29H37N3O13S/c1-13(14(2)46-11-17(26(38)31-10-20(35)36)32-19(34)8-6-16(30)27(39)40)28(41)45-24-22-18(43-25(24)29(3,42)12-33)7-4-15-5-9-21(37)44-23(15)22/h4-5,7,9,13-14,16-17,24-25,33,42H,6,8,10-12,30H2,1-3H3,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p+1/t13-,14+,16+,17+,24+,25-,29-/m0/s1
AuxInfo	1/1/N:17,18,19,1,7,22,2,20,8,21,24,23,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,43,34,36,41,33,35,38,42,37,44,40,39,45,46/E:(35,36)(39,40)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;s10;s12;s20;;;s11s24;s13s17;s14s22;s18s26;s16s19s23;s27;s11s21;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s23;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s43;s44;s30;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-4.0375,4.2459,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-6.9123,5.5633,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;6.4352,3.4412,0;-5.0317,4.3536,0;-3.0446,7.524,0;-6.0259,4.4613,0;5.789,2.1832,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-7.0201,4.5691,0;.5296,4.6221,0;5.4831,3.1353,0;-8.0143,4.6768,0;-3.1524,6.5298,0;-3.4471,5.053,0;-.8675,1.5031,0;-3.6337,3.331,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.9975,5.967,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-7.7195,6.1536,0;6.0949,1.2312,0;5.1772,4.0873,0;1.8198,2.6053,0;-.4646,4.7298,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;3.7146,3.0893,0;.8112,2.5799,0;-.183,2.6876,0;.2603,2.1366,0;.1402,5.6701,0;1.1344,5.5624,0;.6912,6.1134,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-4.9778,4.8507,0;-5.0856,3.8565,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-6.0798,3.9643,0;-5.972,4.9584,0;6.2651,2.3362,0;5.313,2.0303,0;-1.5126,4.3405,0;-1.4049,5.3346,0;-2.5068,4.4482,0;-.0752,3.6818,0;-7.0739,4.072,0;1.0267,4.5682,0;-8.0681,4.1797,0;-7.9604,5.1739,0;-3.6098,6.3279,0;-3.649,5.5104,0;6.5837,1.1256,0;5.5129,4.4578,0;-8.5113,4.7307,0;
Duplicates	ChEBI193931_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193931_s0_p7.sdf