CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2505_p7 (625)

Formula C₂₇H₂₈N₃O₁₃S

MW 634.59

InChIKey LYDBAPNRLUDIAS-OAZJLOOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -4.56

logP -0.8743

PSA 280.94

MR 150.286

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.77804

PM7_Total_Energy_ev -8270.3638

PM7_Electronic_Energy_ev -86615.54244

PM7_Dipole_Debye 23.14032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.856

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 495.08

PM7_COSMO_Volue_cubic_ang 692.53

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 5.856

PM7_Energy_Gap_ev 6.141

PM7_Global_Hardness_ev 3.0705

PM7_Global_Softness_ev 0.325679856700863

PM7_Chemical_Potential_ev -2.7855

PM7_Electronigativity_ev 2.7855

PM7_Back_Donation_Energy_ev -0.767625

PM7_Electrophilicity_ev 1.2634766731802638

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(3~{R},4~{R},5~{S},7~{S})-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C(C(OC5O2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H]([C@@H](O3)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])O

InChI 1/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-1/fC27H28N3O13S/h28-30H/q-1

InChI_3D 1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p+1/t10-,11-,20+,21+,26-,27-/m0/s1

AuxInfo 1/1/N:21,15,24,16,22,1,23,25,7,27,26,9,6,4,11,13,8,2,3,17,18,5,12,14,10,19,20,28,29,30,31,33,35,40,42,34,36,41,32,43,38,37,39,44/E:(33,34)(37,38)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;;;;;s7;s9s15;s3;s17;s17;s18;;s11;s13;s22;;s12s25;s14s24;s27;s12s23;s11s26;d9;d10;d11;d12;d13;d14;s5s10;s4s19;s19s20;s13;s14;s18;s6s21;s20s25;s1;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s42;s28;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;-2.2872,-6.884,0;.3581,-6.9351,0;3.0033,-6.9862,0;-5.4494,-6.86,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-.7737,-3.4697,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;-3.2382,-7.193,0;2.0523,-7.2952,0;-4.1893,-7.502,0;-.902,-6.293,0;-.593,-7.2441,0;-5.1404,-7.811,0;-6.0914,-8.12,0;1.1012,-7.6042,0;-1.544,-7.5531,0;4.7213,-2.1933,0;3,-3.4641,0;-2.0793,-5.9058,0;.566,-5.9569,0;3.2112,-6.008,0;-4.7802,-6.1168,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;3.7465,-7.6553,0;-6.4275,-6.6521,0;.9763,-3.4697,0;1.5,.866,0;-1.211,-5.342,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-.7214,-3.967,0;-2.0394,-1.8651,0;-2.2086,-3.881,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-3.0837,-7.6685,0;-3.3928,-6.7175,0;1.8978,-6.8197,0;2.2068,-7.7707,0;-4.0348,-7.9775,0;-4.3438,-7.0265,0;-.4265,-6.1385,0;-1.3775,-6.4475,0;-.4385,-7.7196,0;-4.9859,-8.2866,0;-5.9369,-8.5956,0;-6.2459,-7.6445,0;.9973,-8.0933,0;-1.648,-8.0422,0;1.2263,-3.9027,0;-6.5669,-8.2746,0;

Duplicates ChEBI2505_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.sdf

Formula	C₂₇H₂₈N₃O₁₃S
MW	634.59
InChIKey	LYDBAPNRLUDIAS-OAZJLOOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-4.56
logP	-0.8743
PSA	280.94
MR	150.286
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.77804
PM7_Total_Energy_ev	-8270.3638
PM7_Electronic_Energy_ev	-86615.54244
PM7_Dipole_Debye	23.14032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.856
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	495.08
PM7_COSMO_Volue_cubic_ang	692.53
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	5.856
PM7_Energy_Gap_ev	6.141
PM7_Global_Hardness_ev	3.0705
PM7_Global_Softness_ev	0.325679856700863
PM7_Chemical_Potential_ev	-2.7855
PM7_Electronigativity_ev	2.7855
PM7_Back_Donation_Energy_ev	-0.767625
PM7_Electrophilicity_ev	1.2634766731802638
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(3~{R},4~{R},5~{S},7~{S})-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C(C(OC5O2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H]([C@@H](O3)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])O
InChI	1/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-1/fC27H28N3O13S/h28-30H/q-1
InChI_3D	1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p+1/t10-,11-,20+,21+,26-,27-/m0/s1
AuxInfo	1/1/N:21,15,24,16,22,1,23,25,7,27,26,9,6,4,11,13,8,2,3,17,18,5,12,14,10,19,20,28,29,30,31,33,35,40,42,34,36,41,32,43,38,37,39,44/E:(33,34)(37,38)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s2;d7;s8;s8;;;;;s7;s9s15;s3;s17;s17;s18;;s11;s13;s22;;s12s25;s14s24;s27;s12s23;s11s26;d9;d10;d11;d12;d13;d14;s5s10;s4s19;s19s20;s13;s14;s18;s6s21;s20s25;s1;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s30;s42;s28;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;-2.2872,-6.884,0;.3581,-6.9351,0;3.0033,-6.9862,0;-5.4494,-6.86,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-.7737,-3.4697,0;-1.5827,-2.0685,0;-1.7518,-3.6776,0;1,1.7321,0;-3.2382,-7.193,0;2.0523,-7.2952,0;-4.1893,-7.502,0;-.902,-6.293,0;-.593,-7.2441,0;-5.1404,-7.811,0;-6.0914,-8.12,0;1.1012,-7.6042,0;-1.544,-7.5531,0;4.7213,-2.1933,0;3,-3.4641,0;-2.0793,-5.9058,0;.566,-5.9569,0;3.2112,-6.008,0;-4.7802,-6.1168,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;3.7465,-7.6553,0;-6.4275,-6.6521,0;.9763,-3.4697,0;1.5,.866,0;-1.211,-5.342,0;-.25,.433,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-.7214,-3.967,0;-2.0394,-1.8651,0;-2.2086,-3.881,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-3.0837,-7.6685,0;-3.3928,-6.7175,0;1.8978,-6.8197,0;2.2068,-7.7707,0;-4.0348,-7.9775,0;-4.3438,-7.0265,0;-.4265,-6.1385,0;-1.3775,-6.4475,0;-.4385,-7.7196,0;-4.9859,-8.2866,0;-5.9369,-8.5956,0;-6.2459,-7.6445,0;.9973,-8.0933,0;-1.648,-8.0422,0;1.2263,-3.9027,0;-6.5669,-8.2746,0;
Duplicates	ChEBI2505_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p7.sdf