CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183109_s0_p0 (97966)

Formula C₁₉H₃₃N₃O₈S

MW 463.55

InChIKey NOKRNJLENDLSKM-LLRTXWSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.41

logP 0.9782

PSA 221.42

MR 114.654

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.58543

PM7_Total_Energy_ev -5879.02721

PM7_Electronic_Energy_ev -53332.33182

PM7_Dipole_Debye 6.34148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 444.82

PM7_COSMO_Volue_cubic_ang 570.49

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.4692626239335946

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(2-oxoethyl)heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)CC(C(CCCCC)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES CCCCC[C@@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)CC=O)O

InChI 1/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H

InChI_3D 1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m1/s1

AuxInfo 1/1/N:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,28,26,25,29,27,31/rA:64cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s6;s8;s10;s12;s13;;s3s15;s5s11;s14;s7s18;s17;s3s9;s2s16;d1;d2;d3;d4;d5;s4;s5;s18;s15s19;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;3.0981,-2.366,0;1.0981,-4.0981,0;.5981,-6.6962,0;5.4641,-.2679,0;-4,-6.9282,0;-.5,-.866,0;3.5981,-1.5,0;1.0981,-5.8301,0;-3.5,-6.0622,0;4.0981,-.634,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;.7321,-2.7321,0;1.5981,-3.2321,0;4.5981,.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;5.0981,1.0981,0;1.5981,-4.9641,0;2.0981,-2.366,0;1,0,0;3.5981,-3.2321,0;.0981,-4.0981,0;-.4019,-6.6962,0;5.4641,-1.2679,0;1.0981,-7.5622,0;6.3301,.2321,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;4.0311,-1.75,0;3.1651,-1.25,0;.6651,-5.5801,0;1.5311,-6.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.5311,-.884,0;3.6651,-.384,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.4821,-3.1651,0;.9821,-2.299,0;2.0311,-3.4821,0;4.1651,.4821,0;-1.067,-2.8481,0;-1.433,-1.4821,0;5.5981,1.0981,0;4.8481,1.5311,0;2.0981,-4.9641,0;1.8481,-1.933,0;.8481,-7.9952,0;6.7631,-.0179,0;-2.799,-2.3481,0;

Duplicates ChEBI183109_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.sdf

Formula	C₁₉H₃₃N₃O₈S
MW	463.55
InChIKey	NOKRNJLENDLSKM-LLRTXWSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.41
logP	0.9782
PSA	221.42
MR	114.654
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.58543
PM7_Total_Energy_ev	-5879.02721
PM7_Electronic_Energy_ev	-53332.33182
PM7_Dipole_Debye	6.34148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	444.82
PM7_COSMO_Volue_cubic_ang	570.49
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.4692626239335946
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(2-oxoethyl)heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)CC(C(CCCCC)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	CCCCC[C@@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)CC=O)O
InChI	1/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H
InChI_3D	1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m1/s1
AuxInfo	1/1/N:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,26,28,25,27,29,31/E:(26,27)(29,30)/F:6,10,12,13,14,11,8,7,1,9,15,17,16,18,19,2,4,3,5,20,21,22,23,30,24,28,26,25,29,27,31/rA:64cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s4;s6;s8;s10;s12;s13;;s3s15;s5s11;s14;s7s18;s17;s3s9;s2s16;d1;d2;d3;d4;d5;s4;s5;s18;s15s19;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;3.0981,-2.366,0;1.0981,-4.0981,0;.5981,-6.6962,0;5.4641,-.2679,0;-4,-6.9282,0;-.5,-.866,0;3.5981,-1.5,0;1.0981,-5.8301,0;-3.5,-6.0622,0;4.0981,-.634,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;.7321,-2.7321,0;1.5981,-3.2321,0;4.5981,.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;5.0981,1.0981,0;1.5981,-4.9641,0;2.0981,-2.366,0;1,0,0;3.5981,-3.2321,0;.0981,-4.0981,0;-.4019,-6.6962,0;5.4641,-1.2679,0;1.0981,-7.5622,0;6.3301,.2321,0;-2.366,-2.0981,0;-.134,-2.2321,0;-.25,.433,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.067,-1.116,0;-.933,-.616,0;4.0311,-1.75,0;3.1651,-1.25,0;.6651,-5.5801,0;1.5311,-6.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.5311,-.884,0;3.6651,-.384,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.4821,-3.1651,0;.9821,-2.299,0;2.0311,-3.4821,0;4.1651,.4821,0;-1.067,-2.8481,0;-1.433,-1.4821,0;5.5981,1.0981,0;4.8481,1.5311,0;2.0981,-4.9641,0;1.8481,-1.933,0;.8481,-7.9952,0;6.7631,-.0179,0;-2.799,-2.3481,0;
Duplicates	ChEBI183109_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183109_s0_p0.sdf