CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180793_s0_p7 (96576)

Formula C₂₆H₃₀N₃O₁₂S

MW 608.6

InChIKey KXNLZNOIXDNFLE-NDUXLJFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.96

logP -0.2942

PSA 278.78

MR 149.511

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.52543

PM7_Total_Energy_ev -7878.53631

PM7_Electronic_Energy_ev -75251.45979

PM7_Dipole_Debye 24.52074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.628

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 545.66

PM7_COSMO_Volue_cubic_ang 689.17

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 5.628

PM7_Energy_Gap_ev 6.099

PM7_Global_Hardness_ev 3.0495

PM7_Global_Softness_ev 0.3279226102639777

PM7_Chemical_Potential_ev -2.5785

PM7_Electronigativity_ev 2.5785

PM7_Back_Donation_Energy_ev -0.762375

PM7_Electrophilicity_ev 1.0901233398917856

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(CO)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@@]([C@@H](COc1c2ccoc2cc2c1ccc(=O)o2)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(O)C

InChI 1/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p-1/fC26H30N3O12S/h27-29H/q-1

InChI_3D 1S/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p+1/t15-,16-,19-,26+/m1/s1

AuxInfo 1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,40,35,41,36,42/E:(32,33)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;s12;s14;s17;;;;s13s22;s15s19;s20;s16s21s25;s24;s13s18;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s21;s26;s8s20;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s40;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.1045,-5.1078,0;2.3356,-5.9752,0;1.8327,-8.5727,0;-1.9929,-4.4704,0;5.7059,-2.1488,0;.239,-4.6068,0;2.3336,-7.7072,0;-.6265,-4.1059,0;3.474,-2.0124,0;6.0704,-3.5153,0;3.3375,-4.2443,0;2.8365,-5.1097,0;-1.4919,-3.6049,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-2.3574,-3.1039,0;2.8346,-6.8418,0;1.9711,-4.6088,0;-.8597,1.5079,0;1.1034,-6.1078,0;1.3356,-5.9741,0;.8327,-8.5716,0;-1.4939,-5.337,0;4.4438,1.3027,0;.8737,1.5068,0;2.3317,-9.4393,0;-2.9929,-4.4693,0;6.9358,-4.0162,0;4.7039,-3.8798,0;2.6085,-1.5114,0;3.8385,-3.3788,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;.4895,-4.1741,0;-.0115,-5.0396,0;1.9009,-7.4568,0;2.7664,-7.9577,0;-.376,-3.6731,0;-.8769,-4.5386,0;3.2235,-2.4451,0;3.7244,-1.5796,0;6.3208,-3.0825,0;5.8199,-3.948,0;3.7702,-4.4947,0;2.9048,-3.9938,0;3.2693,-5.3602,0;-1.2414,-3.1722,0;4.5899,-2.0806,0;-2.1069,-2.6712,0;-2.6079,-3.5367,0;3.3346,-6.8423,0;1.9716,-4.1088,0;7.3691,-3.7667,0;4.9534,-4.3131,0;-2.7901,-2.8535,0;

Duplicates ChEBI180793_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.sdf

Formula	C₂₆H₃₀N₃O₁₂S
MW	608.6
InChIKey	KXNLZNOIXDNFLE-NDUXLJFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.96
logP	-0.2942
PSA	278.78
MR	149.511
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.52543
PM7_Total_Energy_ev	-7878.53631
PM7_Electronic_Energy_ev	-75251.45979
PM7_Dipole_Debye	24.52074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.628
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	545.66
PM7_COSMO_Volue_cubic_ang	689.17
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	5.628
PM7_Energy_Gap_ev	6.099
PM7_Global_Hardness_ev	3.0495
PM7_Global_Softness_ev	0.3279226102639777
PM7_Chemical_Potential_ev	-2.5785
PM7_Electronigativity_ev	2.5785
PM7_Back_Donation_Energy_ev	-0.762375
PM7_Electrophilicity_ev	1.0901233398917856
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(CO)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@@]([C@@H](COc1c2ccoc2cc2c1ccc(=O)o2)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])(O)C
InChI	1/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p-1/fC26H30N3O12S/h27-29H/q-1
InChI_3D	1S/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/p+1/t15-,16-,19-,26+/m1/s1
AuxInfo	1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,40,35,41,36,42/E:(32,33)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;s12;s14;s17;;;;s13s22;s15s19;s20;s16s21s25;s24;s13s18;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s21;s26;s8s20;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s39;s40;s27;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.1045,-5.1078,0;2.3356,-5.9752,0;1.8327,-8.5727,0;-1.9929,-4.4704,0;5.7059,-2.1488,0;.239,-4.6068,0;2.3336,-7.7072,0;-.6265,-4.1059,0;3.474,-2.0124,0;6.0704,-3.5153,0;3.3375,-4.2443,0;2.8365,-5.1097,0;-1.4919,-3.6049,0;4.3394,-2.5133,0;5.2049,-3.0143,0;-2.3574,-3.1039,0;2.8346,-6.8418,0;1.9711,-4.6088,0;-.8597,1.5079,0;1.1034,-6.1078,0;1.3356,-5.9741,0;.8327,-8.5716,0;-1.4939,-5.337,0;4.4438,1.3027,0;.8737,1.5068,0;2.3317,-9.4393,0;-2.9929,-4.4693,0;6.9358,-4.0162,0;4.7039,-3.8798,0;2.6085,-1.5114,0;3.8385,-3.3788,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2731,-1.8983,0;6.1386,-2.3993,0;5.9563,-1.7161,0;.4895,-4.1741,0;-.0115,-5.0396,0;1.9009,-7.4568,0;2.7664,-7.9577,0;-.376,-3.6731,0;-.8769,-4.5386,0;3.2235,-2.4451,0;3.7244,-1.5796,0;6.3208,-3.0825,0;5.8199,-3.948,0;3.7702,-4.4947,0;2.9048,-3.9938,0;3.2693,-5.3602,0;-1.2414,-3.1722,0;4.5899,-2.0806,0;-2.1069,-2.6712,0;-2.6079,-3.5367,0;3.3346,-6.8423,0;1.9716,-4.1088,0;7.3691,-3.7667,0;4.9534,-4.3131,0;-2.7901,-2.8535,0;
Duplicates	ChEBI180793_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p7.sdf