CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186533_s0_p0 (101054)

Formula C₂₄H₃₅N₃O₁₁S

MW 573.61

InChIKey GJKZQNHVAICIDG-MCEHGXPANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -6.23

logP 0.1552

PSA 282.11

MR 139.288

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.52719

PM7_Total_Energy_ev -7406.59449

PM7_Electronic_Energy_ev -72679.00937

PM7_Dipole_Debye 5.23122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 510.21

PM7_COSMO_Volue_cubic_ang 678.9

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.3509638423703008

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-1-[[(2~{S})-3-[5-[(2~{R})-2-carboxy-2-hydroxy-ethyl]-2-hydroxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)O)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)CSC([C@H](Cc1cc(ccc1O)C[C@H](C(=O)O)O)O)(C)C

InChI 1/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/f/h26-27,32,35,37H

InChI_3D 1S/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/t14-,15-,17-,18+/m1/s1

AuxInfo 1/1/N:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,30,34,29,31,35,32,36,39/E:(1,2)(32,33)(35,36)(37,38)/F:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,34,30,29,35,31,36,32,39/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;s4;s5;s7;s9;s16;;s8s19;s10s18;s11s14;s15;s12s13s23;s21;s8s17;s7s20;d7;d8;d9;d10;d11;s6;s9;s10;s11;s22;s23;s19s24;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;6.6944,.3874,0;4.0948,-.1049,0;2.3569,-2.0998,0;8.7994,2.7473,0;0,-3,0;2.9725,3.8625,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;7.5619,.8849,0;3.2244,-1.6023,0;8.4294,1.3823,0;4.4649,1.26,0;4.9623,.3925,0;9.2969,1.8798,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;10.1643,2.3772,0;4.0919,-1.1049,0;5.8298,.89,0;6.6914,-.6126,0;3.2303,.3976,0;1.4923,-1.5972,0;9.302,3.6118,0;-.866,-3.5,0;0,3.0104,0;2.3539,-3.0998,0;7.7994,2.7502,0;.866,-3.5,0;-1,-2,0;3.0999,1.6301,0;3.9674,2.1275,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.0888,3.9262,0;4.7712,3.7412,0;4.5862,3.0587,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;7.3131,1.3186,0;7.8106,.4511,0;2.9757,-1.1686,0;3.4731,-2.0361,0;8.1806,1.8161,0;8.6781,.9486,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;9.5456,1.446,0;.5,-2,0;2.3538,2.9313,0;10.1658,2.8772,0;10.5966,2.1259,0;4.5241,-1.3562,0;5.8313,1.39,0;.433,3.2604,0;1.9202,-3.3485,0;7.5507,3.184,0;.866,-4,0;-1.25,-2.433,0;2.8487,1.1978,0;

Duplicates ChEBI186533_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.sdf

Formula	C₂₄H₃₅N₃O₁₁S
MW	573.61
InChIKey	GJKZQNHVAICIDG-MCEHGXPANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-6.23
logP	0.1552
PSA	282.11
MR	139.288
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.52719
PM7_Total_Energy_ev	-7406.59449
PM7_Electronic_Energy_ev	-72679.00937
PM7_Dipole_Debye	5.23122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	510.21
PM7_COSMO_Volue_cubic_ang	678.9
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.3509638423703008
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-1-[[(2~{S})-3-[5-[(2~{R})-2-carboxy-2-hydroxy-ethyl]-2-hydroxy-phenyl]-2-hydroxy-1,1-dimethyl-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)O)CC(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)CSC([C@H](Cc1cc(ccc1O)C[C@H](C(=O)O)O)O)(C)C
InChI	1/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/f/h26-27,32,35,37H
InChI_3D	1S/C24H35N3O11S/c1-24(2,18(30)9-13-7-12(3-5-16(13)28)8-17(29)23(37)38)39-11-15(21(34)26-10-20(32)33)27-19(31)6-4-14(25)22(35)36/h3,5,7,14-15,17-18,28-30H,4,6,8-11,25H2,1-2H3,(H,26,34)(H,27,31)(H,32,33)(H,35,36)(H,37,38)/t14-,15-,17-,18+/m1/s1
AuxInfo	1/1/N:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,30,34,29,31,35,32,36,39/E:(1,2)(32,33)(35,36)(37,38)/F:12,13,1,18,2,16,3,14,15,17,19,4,5,21,20,6,22,23,7,9,8,10,11,24,25,26,27,33,37,38,28,34,30,29,35,31,36,32,39/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;;s4;s5;s7;s9;s16;;s8s19;s10s18;s11s14;s15;s12s13s23;s21;s8s17;s7s20;d7;d8;d9;d10;d11;s6;s9;s10;s11;s22;s23;s19s24;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s27;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;6.6944,.3874,0;4.0948,-.1049,0;2.3569,-2.0998,0;8.7994,2.7473,0;0,-3,0;2.9725,3.8625,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;7.5619,.8849,0;3.2244,-1.6023,0;8.4294,1.3823,0;4.4649,1.26,0;4.9623,.3925,0;9.2969,1.8798,0;0,-2,0;2.6025,2.4976,0;3.47,2.995,0;10.1643,2.3772,0;4.0919,-1.1049,0;5.8298,.89,0;6.6914,-.6126,0;3.2303,.3976,0;1.4923,-1.5972,0;9.302,3.6118,0;-.866,-3.5,0;0,3.0104,0;2.3539,-3.0998,0;7.7994,2.7502,0;.866,-3.5,0;-1,-2,0;3.0999,1.6301,0;3.9674,2.1275,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.5388,3.6138,0;3.4063,4.1112,0;2.7238,4.2963,0;4.0888,3.9262,0;4.7712,3.7412,0;4.5862,3.0587,0;.5,-1,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;7.3131,1.3186,0;7.8106,.4511,0;2.9757,-1.1686,0;3.4731,-2.0361,0;8.1806,1.8161,0;8.6781,.9486,0;4.0311,1.0113,0;4.8986,1.5088,0;5.211,-.0412,0;9.5456,1.446,0;.5,-2,0;2.3538,2.9313,0;10.1658,2.8772,0;10.5966,2.1259,0;4.5241,-1.3562,0;5.8313,1.39,0;.433,3.2604,0;1.9202,-3.3485,0;7.5507,3.184,0;.866,-4,0;-1.25,-2.433,0;2.8487,1.1978,0;
Duplicates	ChEBI186533_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186533_s0_p0.sdf