CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185490_s0_p0 (100119)

Formula C₂₅H₃₃N₃O₁₀S

MW 567.61

InChIKey WPORXGJRUGXCEW-BTFJJOBPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4.18

logP 1.5766

PSA 243.79

MR 142.285

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.71835

PM7_Total_Energy_ev -7205.81596

PM7_Electronic_Energy_ev -72056.53237

PM7_Dipole_Debye 6.05227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 488.06

PM7_COSMO_Volue_cubic_ang 669.81

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.963645287958115

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-2-hydroxy-3-(7-methoxy-2-oxo-chromen-8-yl)-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)OC

Canonical_SMILES COc1ccc2c(c1C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)oc(=O)cc2

InChI 1/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/f/h27-28,31,35H

InChI_3D 1S/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/t15-,16-,18+/m1/s1

AuxInfo 1/1/N:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,32,35,29,31,33,36,38,34,39/E:(1,2)(31,32)(35,36)/F:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,35,32,29,31,36,33,38,34,39/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;;;s4;s10;s12;s18;;s11s21;s13s20;s17;s14s15s24;s23;s11s19;s10s22;d9;d10;d11;d12;d13;s5s9;s12;s13;s24;s6s16;s21s25;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s35;s36;s37;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0004,6.0145,0;4.8669,4.5152,0;7.3672,3.6501,0;2.999,10.0145,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;3,7.0145,0;6.3672,3.6497,0;2.9997,8.0145,0;2.8669,4.5145,0;3.8669,4.5149,0;2.9993,9.0145,0;.8673,3.5138,0;.8669,4.5138,0;3.9993,9.0149,0;5.3672,3.6494,0;3.8666,5.5149,0;4.3446,1.5014,0;2.1345,5.5142,0;5.3666,5.3814,0;7.8669,4.5163,0;3.8648,10.5149,0;2.6052,1.5109,0;7.8676,2.7842,0;2.1328,10.5142,0;1.8673,3.5142,0;-.8675,1.5031,0;1.8669,4.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;2.5,7.0144,0;3.5,7.0147,0;6.3671,4.1497,0;6.3674,3.1497,0;2.4997,8.0144,0;3.4997,8.0147,0;2.8671,4.0145,0;2.8668,5.0145,0;3.8671,4.0149,0;2.4993,9.0144,0;.3673,3.5136,0;4.2492,9.448,0;4.2495,8.582,0;5.1174,3.2163,0;4.2995,5.765,0;8.3676,2.7844,0;2.1326,11.0142,0;2.1174,3.0812,0;

Duplicates ChEBI185490_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.sdf

Formula	C₂₅H₃₃N₃O₁₀S
MW	567.61
InChIKey	WPORXGJRUGXCEW-BTFJJOBPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4.18
logP	1.5766
PSA	243.79
MR	142.285
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.71835
PM7_Total_Energy_ev	-7205.81596
PM7_Electronic_Energy_ev	-72056.53237
PM7_Dipole_Debye	6.05227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	488.06
PM7_COSMO_Volue_cubic_ang	669.81
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.963645287958115
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-2-hydroxy-3-(7-methoxy-2-oxo-chromen-8-yl)-1,1-dimethyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(c2c1ccc(=O)o2)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)OC
Canonical_SMILES	COc1ccc2c(c1C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O)oc(=O)cc2
InChI	1/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/f/h27-28,31,35H
InChI_3D	1S/C25H33N3O10S/c1-25(2,18(29)10-14-17(37-3)7-4-13-5-9-21(33)38-22(13)14)39-12-16(23(34)27-11-20(31)32)28-19(30)8-6-15(26)24(35)36/h4-5,7,9,15-16,18,29H,6,8,10-12,26H2,1-3H3,(H,27,34)(H,28,30)(H,31,32)(H,35,36)/t15-,16-,18+/m1/s1
AuxInfo	1/1/N:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,32,35,29,31,33,36,38,34,39/E:(1,2)(31,32)(35,36)/F:14,15,16,1,7,20,2,18,8,17,19,21,3,4,23,22,6,24,10,12,9,5,11,13,25,26,27,28,37,30,35,32,29,31,36,33,38,34,39/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;;;;;;;s4;s10;s12;s18;;s11s21;s13s20;s17;s14s15s24;s23;s11s19;s10s22;d9;d10;d11;d12;d13;s5s9;s12;s13;s24;s6s16;s21s25;s1;s2;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s26;s27;s28;s35;s36;s37;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0004,6.0145,0;4.8669,4.5152,0;7.3672,3.6501,0;2.999,10.0145,0;-.1331,4.5134,0;.8666,5.5138,0;-1.732,1.0005,0;.8676,2.5138,0;3,7.0145,0;6.3672,3.6497,0;2.9997,8.0145,0;2.8669,4.5145,0;3.8669,4.5149,0;2.9993,9.0145,0;.8673,3.5138,0;.8669,4.5138,0;3.9993,9.0149,0;5.3672,3.6494,0;3.8666,5.5149,0;4.3446,1.5014,0;2.1345,5.5142,0;5.3666,5.3814,0;7.8669,4.5163,0;3.8648,10.5149,0;2.6052,1.5109,0;7.8676,2.7842,0;2.1328,10.5142,0;1.8673,3.5142,0;-.8675,1.5031,0;1.8669,4.5142,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3676,2.5136,0;2.5,7.0144,0;3.5,7.0147,0;6.3671,4.1497,0;6.3674,3.1497,0;2.4997,8.0144,0;3.4997,8.0147,0;2.8671,4.0145,0;2.8668,5.0145,0;3.8671,4.0149,0;2.4993,9.0144,0;.3673,3.5136,0;4.2492,9.448,0;4.2495,8.582,0;5.1174,3.2163,0;4.2995,5.765,0;8.3676,2.7844,0;2.1326,11.0142,0;2.1174,3.0812,0;
Duplicates	ChEBI185490_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185490_s0_p0.sdf