CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8955_p0 (4019)

Formula C₂₀H₃₇N₃O₆S

MW 447.59

InChIKey XAAOGZMKEJNHLW-RMAAQMLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 23

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 3.2201

PSA 184.12

MR 118.099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.20757

PM7_Total_Energy_ev -5466.13671

PM7_Electronic_Energy_ev -44640.43073

PM7_Dipole_Debye 3.85681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 507.06

PM7_COSMO_Volue_cubic_ang 576.52

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.101363467779323

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

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCCCCCCCC

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

InChI 1/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/f/h22-23,25,28H

InChI_3D 1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16-/m0/s1

AuxInfo 1/1/N:5,8,10,11,12,13,14,15,16,9,6,17,7,18,20,19,1,3,2,4,21,22,23,24,26,28,25,27,29,30/E:(25,26)(28,29)/F:5,8,10,11,12,13,14,15,16,9,6,17,7,18,20,19,1,3,2,4,21,22,23,24,28,26,25,29,27,30/rA:67cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;;s2s18;s4s9;s20;s2s7;s1s19;d1;d2;d3;d4;s3;s4;s17s18;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s28;s29;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;10.3923,-4.268,0;-.5,-.866,0;-1.7321,3.7321,0;9.5263,-3.768,0;-1,-1.7321,0;8.6603,-3.268,0;7.7942,-2.768,0;6.9282,-2.268,0;6.0622,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;1.7321,.7321,0;10.1423,-4.701,0;10.6423,-3.8349,0;10.8253,-4.518,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;9.7763,-3.3349,0;9.2763,-4.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;8.9103,-2.8349,0;8.4103,-3.701,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.5801,-.3349,0;4.0801,-1.201,0;3.7141,.1651,0;3.2141,-.701,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;

Duplicates ChEBI8955_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.sdf

Formula	C₂₀H₃₇N₃O₆S
MW	447.59
InChIKey	XAAOGZMKEJNHLW-RMAAQMLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	23
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	3.2201
PSA	184.12
MR	118.099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.20757
PM7_Total_Energy_ev	-5466.13671
PM7_Electronic_Energy_ev	-44640.43073
PM7_Dipole_Debye	3.85681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	507.06
PM7_COSMO_Volue_cubic_ang	576.52
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.101363467779323
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(decylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/f/h22-23,25,28H
InChI_3D	1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16-/m0/s1
AuxInfo	1/1/N:5,8,10,11,12,13,14,15,16,9,6,17,7,18,20,19,1,3,2,4,21,22,23,24,26,28,25,27,29,30/E:(25,26)(28,29)/F:5,8,10,11,12,13,14,15,16,9,6,17,7,18,20,19,1,3,2,4,21,22,23,24,28,26,25,29,27,30/rA:67cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;;s2s18;s4s9;s20;s2s7;s1s19;d1;d2;d3;d4;s3;s4;s17s18;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s28;s29;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;10.3923,-4.268,0;-.5,-.866,0;-1.7321,3.7321,0;9.5263,-3.768,0;-1,-1.7321,0;8.6603,-3.268,0;7.7942,-2.768,0;6.9282,-2.268,0;6.0622,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;1.7321,.7321,0;10.1423,-4.701,0;10.6423,-3.8349,0;10.8253,-4.518,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;9.7763,-3.3349,0;9.2763,-4.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;8.9103,-2.8349,0;8.4103,-3.701,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.5801,-.3349,0;4.0801,-1.201,0;3.7141,.1651,0;3.2141,-.701,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;
Duplicates	ChEBI8955_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8955_p0.sdf