CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193920_s0_p0 (107263)

Formula C₂₉H₃₇N₃O₁₂S

MW 651.68

InChIKey XOJBJCFRUYFVOD-ILIGSZNFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.64

logP 2.0268

PSA 270.09

MR 160.684

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.46633

PM7_Total_Energy_ev -8341.72419

PM7_Electronic_Energy_ev -92582.24549

PM7_Dipole_Debye 8.02717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 531.76

PM7_COSMO_Volue_cubic_ang 755.46

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.238877598229851

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-hydroxy-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-pentanoic acid

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/f/h31-32,34,38H

InChI_3D 1S/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/t13-,14+,16+,17+,24+,25-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,36,41,33,35,38,42,37,43,40,39,44,45/E:(3,4)(34,35)(38,39)/F:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,41,36,33,35,42,38,37,43,40,39,44,45/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;;s10;s12;s21;;s11s24;s13s17;s14s23;s18s26;s16s19s20;s27;s11s22;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s41;s42;s43;/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;-3.4755,3.5473,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-4.7929,.6725,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;5.789,2.1832,0;6.4352,3.4412,0;-3.5833,2.5531,0;-3.0446,7.524,0;-3.691,1.5589,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-3.7987,.5648,0;.5296,4.6221,0;5.4831,3.1353,0;-3.9065,-.4294,0;-3.1524,6.5298,0;-2.5607,3.9511,0;-.8675,1.5031,0;-4.2827,4.1377,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.3833,-.1346,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-5.1967,1.5873,0;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;1.1344,5.5624,0;.1402,5.6701,0;.6912,6.1134,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-3.0862,2.4993,0;-4.0804,2.607,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-4.1881,1.6128,0;-3.1939,1.5051,0;-1.4049,5.3346,0;-1.5126,4.3405,0;-2.9501,4.9991,0;-.0752,3.6818,0;-3.3016,.5109,0;1.0267,4.5682,0;-4.3639,-.6313,0;-3.5029,-.7246,0;-3.6098,6.3279,0;-2.1571,3.6559,0;-3.6902,9.6057,0;-5.6938,1.6412,0;5.5129,4.4578,0;

Duplicates ChEBI193920_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₂S
MW	651.68
InChIKey	XOJBJCFRUYFVOD-ILIGSZNFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.64
logP	2.0268
PSA	270.09
MR	160.684
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.46633
PM7_Total_Energy_ev	-8341.72419
PM7_Electronic_Energy_ev	-92582.24549
PM7_Dipole_Debye	8.02717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	531.76
PM7_COSMO_Volue_cubic_ang	755.46
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.238877598229851
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-hydroxy-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-pentanoic acid
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/f/h31-32,34,38H
InChI_3D	1S/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/t13-,14+,16+,17+,24+,25-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,36,41,33,35,38,42,37,43,40,39,44,45/E:(3,4)(34,35)(38,39)/F:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,41,36,33,35,42,38,37,43,40,39,44,45/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;;s10;s12;s21;;s11s24;s13s17;s14s23;s18s26;s16s19s20;s27;s11s22;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s41;s42;s43;/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;-3.4755,3.5473,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-4.7929,.6725,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;5.789,2.1832,0;6.4352,3.4412,0;-3.5833,2.5531,0;-3.0446,7.524,0;-3.691,1.5589,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-3.7987,.5648,0;.5296,4.6221,0;5.4831,3.1353,0;-3.9065,-.4294,0;-3.1524,6.5298,0;-2.5607,3.9511,0;-.8675,1.5031,0;-4.2827,4.1377,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.3833,-.1346,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-5.1967,1.5873,0;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;1.1344,5.5624,0;.1402,5.6701,0;.6912,6.1134,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-3.0862,2.4993,0;-4.0804,2.607,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-4.1881,1.6128,0;-3.1939,1.5051,0;-1.4049,5.3346,0;-1.5126,4.3405,0;-2.9501,4.9991,0;-.0752,3.6818,0;-3.3016,.5109,0;1.0267,4.5682,0;-4.3639,-.6313,0;-3.5029,-.7246,0;-3.6098,6.3279,0;-2.1571,3.6559,0;-3.6902,9.6057,0;-5.6938,1.6412,0;5.5129,4.4578,0;
Duplicates	ChEBI193920_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p0.sdf