CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2505_p0 (624)

Formula C₂₇H₂₉N₃O₁₃S

MW 635.6

InChIKey LYDBAPNRLUDIAS-ZEGHELCNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.98

logP 0.5428

PSA 279.32

MR 149.029

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.78155

PM7_Total_Energy_ev -8282.11465

PM7_Electronic_Energy_ev -88512.66859

PM7_Dipole_Debye 9.26899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 491.7

PM7_COSMO_Volue_cubic_ang 692.84

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.4722265875561256

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-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-pentanoic acid

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)N)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)N)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)/f/h29-30,33,37H

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)/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:21,15,24,16,22,1,23,25,7,27,26,9,6,4,11,13,8,2,3,17,18,5,12,14,10,19,20,28,29,30,31,33,40,35,42,34,41,36,32,43,38,37,39,44/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;/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;-.284,-8.1951,0;1.3122,-10.3052,0;-6.0914,-8.12,0;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;1.0032,-9.3541,0;-4.1893,-7.502,0;-.902,-6.293,0;-.593,-7.2441,0;-5.1404,-7.811,0;-4.8313,-8.7621,0;.6942,-8.4031,0;-1.544,-7.5531,0;4.7213,-2.1933,0;3,-3.4641,0;-2.0793,-5.9058,0;-.9531,-8.9383,0;.6431,-11.0483,0;-6.2993,-9.0982,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;2.2904,-10.5131,0;-6.8346,-7.4509,0;.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;-3.3928,-6.7175,0;-3.0837,-7.6685,0;.5277,-9.5086,0;1.4787,-9.1996,0;-4.3438,-7.0265,0;-4.0348,-7.9775,0;-1.3775,-6.4475,0;-.4265,-6.1385,0;-.1175,-7.0896,0;-5.2949,-7.3355,0;-5.1659,-9.1337,0;-4.3423,-8.866,0;1.0287,-8.0315,0;-1.648,-8.0422,0;2.4449,-10.9886,0;-7.3101,-7.6054,0;1.2263,-3.9027,0;

Duplicates ChEBI2505_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.sdf

Formula	C₂₇H₂₉N₃O₁₃S
MW	635.6
InChIKey	LYDBAPNRLUDIAS-ZEGHELCNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.98
logP	0.5428
PSA	279.32
MR	149.029
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.78155
PM7_Total_Energy_ev	-8282.11465
PM7_Electronic_Energy_ev	-88512.66859
PM7_Dipole_Debye	9.26899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	491.7
PM7_COSMO_Volue_cubic_ang	692.84
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.4722265875561256
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-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-pentanoic acid
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)N)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)N)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)/f/h29-30,33,37H
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)/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:21,15,24,16,22,1,23,25,7,27,26,9,6,4,11,13,8,2,3,17,18,5,12,14,10,19,20,28,29,30,31,33,40,35,42,34,41,36,32,43,38,37,39,44/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;/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;-.284,-8.1951,0;1.3122,-10.3052,0;-6.0914,-8.12,0;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;1.0032,-9.3541,0;-4.1893,-7.502,0;-.902,-6.293,0;-.593,-7.2441,0;-5.1404,-7.811,0;-4.8313,-8.7621,0;.6942,-8.4031,0;-1.544,-7.5531,0;4.7213,-2.1933,0;3,-3.4641,0;-2.0793,-5.9058,0;-.9531,-8.9383,0;.6431,-11.0483,0;-6.2993,-9.0982,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;2.2904,-10.5131,0;-6.8346,-7.4509,0;.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;-3.3928,-6.7175,0;-3.0837,-7.6685,0;.5277,-9.5086,0;1.4787,-9.1996,0;-4.3438,-7.0265,0;-4.0348,-7.9775,0;-1.3775,-6.4475,0;-.4265,-6.1385,0;-.1175,-7.0896,0;-5.2949,-7.3355,0;-5.1659,-9.1337,0;-4.3423,-8.866,0;1.0287,-8.0315,0;-1.648,-8.0422,0;2.4449,-10.9886,0;-7.3101,-7.6054,0;1.2263,-3.9027,0;
Duplicates	ChEBI2505_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2505_p0.sdf