CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193912_s0_p7 (107248)

Formula C₂₆H₃₀N₃O₁₂S

MW 608.6

InChIKey ILOIDQDPIONXCI-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 -3.62

logP -0.2942

PSA 278.78

MR 149.511

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.99234

PM7_Total_Energy_ev -7878.90256

PM7_Electronic_Energy_ev -78039.57185

PM7_Dipole_Debye 29.32261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.981

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 514.11

PM7_COSMO_Volue_cubic_ang 672.08

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 5.981

PM7_Energy_Gap_ev 5.786

PM7_Global_Hardness_ev 2.893

PM7_Global_Softness_ev 0.3456619426201175

PM7_Chemical_Potential_ev -3.088

PM7_Electronigativity_ev 3.088

PM7_Back_Donation_Energy_ev -0.72325

PM7_Electrophilicity_ev 1.648071897684065

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

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

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

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

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

AuxInfo 1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,40,31,33,37,30,32,34,38,35,41,36,42/E:(33,34)(37,38)/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;s25;s8s20;s22s26;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;1.9691,-6.3588,0;4.5666,-6.8617,0;6.2964,-8.8636,0;-1.1283,-5.7213,0;5.705,-2.8988,0;1.1036,-5.8578,0;5.431,-8.3626,0;.2382,-5.3568,0;3.4731,-2.7624,0;6.0695,-4.2653,0;4.2021,-5.4952,0;3.7012,-6.3607,0;-.6273,-4.8559,0;4.3386,-3.2633,0;5.2041,-3.7643,0;-1.4928,-4.3549,0;4.5655,-7.8617,0;2.8357,-5.8597,0;-.8597,1.5079,0;1.968,-7.3588,0;5.4332,-6.3626,0;7.163,-8.3646,0;-.6292,-6.5879,0;4.4438,1.3027,0;.8737,1.5068,0;6.2953,-9.8636,0;-2.1283,-5.7202,0;6.935,-4.7662,0;4.8396,-2.3979,0;2.6076,-2.2614,0;4.7031,-4.6298,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2723,-2.6483,0;6.1378,-3.1493,0;5.9555,-2.4661,0;1.3541,-5.4251,0;.8532,-6.2905,0;5.6815,-7.9299,0;5.1805,-8.7954,0;.4887,-4.9241,0;-.0123,-5.7896,0;3.2226,-3.1951,0;3.7236,-2.3296,0;6.32,-3.8325,0;5.819,-4.698,0;3.7694,-5.2447,0;4.6349,-5.7457,0;3.4507,-6.7934,0;-.3768,-4.4231,0;4.0881,-3.6961,0;-1.2423,-3.9222,0;-1.7432,-4.7876,0;4.1322,-8.1112,0;2.8362,-5.3597,0;7.3683,-4.5167,0;4.59,-1.9646,0;-1.9255,-4.1044,0;

Duplicates ChEBI193912_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.sdf

Formula	C₂₆H₃₀N₃O₁₂S
MW	608.6
InChIKey	ILOIDQDPIONXCI-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	-3.62
logP	-0.2942
PSA	278.78
MR	149.511
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.99234
PM7_Total_Energy_ev	-7878.90256
PM7_Electronic_Energy_ev	-78039.57185
PM7_Dipole_Debye	29.32261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.981
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	514.11
PM7_COSMO_Volue_cubic_ang	672.08
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	5.981
PM7_Energy_Gap_ev	5.786
PM7_Global_Hardness_ev	2.893
PM7_Global_Softness_ev	0.3456619426201175
PM7_Chemical_Potential_ev	-3.088
PM7_Electronigativity_ev	3.088
PM7_Back_Donation_Energy_ev	-0.72325
PM7_Electrophilicity_ev	1.648071897684065
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-1-methyl-3-(7-oxofuro[3,2-g]chromen-4-yl)oxy-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC[C@]([C@H](COc1c2ccoc2cc2c1ccc(=O)o2)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C
InChI	1/C26H31N3O12S/c1-26(12-30,42-11-16(24(36)28-9-21(33)34)29-20(32)4-3-15(27)25(37)38)19(31)10-40-23-13-2-5-22(35)41-18(13)8-17-14(23)6-7-39-17/h2,5-8,15-16,19,30-31H,3-4,9-12,27H2,1H3,(H,28,36)(H,29,32)(H,33,34)(H,37,38)/p-1/fC26H30N3O12S/h27-29H/q-1
InChI_3D	1S/C26H31N3O12S/c1-26(12-30,42-11-16(24(36)28-9-21(33)34)29-20(32)4-3-15(27)25(37)38)19(31)10-40-23-13-2-5-22(35)41-18(13)8-17-14(23)6-7-39-17/h2,5-8,15-16,19,30-31H,3-4,9-12,27H2,1H3,(H,28,36)(H,29,32)(H,33,34)(H,37,38)/p+1/t15-,16-,19+,26-/m1/s1
AuxInfo	1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,40,31,33,37,30,32,34,38,35,41,36,42/E:(33,34)(37,38)/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;s25;s8s20;s22s26;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;1.9691,-6.3588,0;4.5666,-6.8617,0;6.2964,-8.8636,0;-1.1283,-5.7213,0;5.705,-2.8988,0;1.1036,-5.8578,0;5.431,-8.3626,0;.2382,-5.3568,0;3.4731,-2.7624,0;6.0695,-4.2653,0;4.2021,-5.4952,0;3.7012,-6.3607,0;-.6273,-4.8559,0;4.3386,-3.2633,0;5.2041,-3.7643,0;-1.4928,-4.3549,0;4.5655,-7.8617,0;2.8357,-5.8597,0;-.8597,1.5079,0;1.968,-7.3588,0;5.4332,-6.3626,0;7.163,-8.3646,0;-.6292,-6.5879,0;4.4438,1.3027,0;.8737,1.5068,0;6.2953,-9.8636,0;-2.1283,-5.7202,0;6.935,-4.7662,0;4.8396,-2.3979,0;2.6076,-2.2614,0;4.7031,-4.6298,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;5.2723,-2.6483,0;6.1378,-3.1493,0;5.9555,-2.4661,0;1.3541,-5.4251,0;.8532,-6.2905,0;5.6815,-7.9299,0;5.1805,-8.7954,0;.4887,-4.9241,0;-.0123,-5.7896,0;3.2226,-3.1951,0;3.7236,-2.3296,0;6.32,-3.8325,0;5.819,-4.698,0;3.7694,-5.2447,0;4.6349,-5.7457,0;3.4507,-6.7934,0;-.3768,-4.4231,0;4.0881,-3.6961,0;-1.2423,-3.9222,0;-1.7432,-4.7876,0;4.1322,-8.1112,0;2.8362,-5.3597,0;7.3683,-4.5167,0;4.59,-1.9646,0;-1.9255,-4.1044,0;
Duplicates	ChEBI193912_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193912_s0_p7.sdf