CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193911_s0_p0 (107245)

Formula C₂₄H₃₇N₃O₈S

MW 527.63

InChIKey LSDXHDAFQBPMFE-RZTWBAKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -2.97

logP 2.1244

PSA 224.58

MR 135.334

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.16935

PM7_Total_Energy_ev -6547.13453

PM7_Electronic_Energy_ev -63401.40047

PM7_Dipole_Debye 4.19676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 508.18

PM7_COSMO_Volue_cubic_ang 641.16

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.4048996737357258

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(hydroxymethyl)-1-[(~{S})-hydroxy(phenyl)methyl]hexyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(C(CCCCC)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES CCCCC[C@@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)CO

InChI 1/C24H37N3O8S/c1-2-3-7-12-24(15-28,21(32)16-8-5-4-6-9-16)36-14-18(22(33)26-13-20(30)31)27-19(29)11-10-17(25)23(34)35/h4-6,8-9,17-18,21,28,32H,2-3,7,10-15,25H2,1H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/f/h26-27,30,34H

InChI_3D 1S/C24H37N3O8S/c1-2-3-7-12-24(15-28,21(32)16-8-5-4-6-9-16)36-14-18(22(33)26-13-20(30)31)27-19(29)11-10-17(25)23(34)35/h4-6,8-9,17-18,21,28,32H,2-3,7,10-15,25H2,1H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/t17-,18-,21+,24-/m1/s1

AuxInfo 1/1/N:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,30,32,35,29,31,33,36/E:(5,6)(8,9)(30,31)(34,35)/F:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,32,30,35,29,33,31,36/E:(5,6)(8,9)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s11;s12;s14;s16;s17;;;s6;s8s20;s10s15;s18s19s21;s23;s8s13;s7s22;d7;d8;d9;d10;s9;s10;s19;s21;s20s24;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,3.2604,0;-3,5.7604,0;-3.866,8.2604,0;-2.866,.2604,0;5,4.7604,0;-3.866,2.2604,0;-3.866,7.2604,0;4,4.7604,0;-3.866,1.2604,0;3,4.7604,0;2,4.7604,0;1,4.7604,0;0,5.7604,0;-2,4.7604,0;0,3.7604,0;-3,4.7604,0;-3.866,.2604,0;0,4.7604,0;-3.866,-.7396,0;-3.866,6.2604,0;-3,3.7604,0;-4.7321,3.7604,0;-2.134,6.2604,0;-3,8.7604,0;-2.366,1.1264,0;-4.7321,8.7604,0;-2.366,-.6056,0;0,6.7604,0;-1,3.7604,0;-1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5,4.2604,0;5,5.2604,0;5.5,4.7604,0;-4.366,2.2604,0;-3.366,2.2604,0;-3.366,7.2604,0;-4.366,7.2604,0;4,5.2604,0;4,4.2604,0;-4.366,1.2604,0;-3.366,1.2604,0;3,5.2604,0;3,4.2604,0;2,5.2604,0;2,4.2604,0;1,5.2604,0;1,4.2604,0;.5,5.7604,0;-.5,5.7604,0;-2,4.2604,0;-2,5.2604,0;.5,3.7604,0;-3.5,4.7604,0;-4.366,.2604,0;-4.299,-.9896,0;-3.433,-.9896,0;-4.299,6.0104,0;-2.567,3.5104,0;-4.7321,9.2604,0;-1.866,-.6056,0;.433,7.0104,0;-1.25,3.3274,0;

Duplicates ChEBI193911_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.sdf

Formula	C₂₄H₃₇N₃O₈S
MW	527.63
InChIKey	LSDXHDAFQBPMFE-RZTWBAKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-2.97
logP	2.1244
PSA	224.58
MR	135.334
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.16935
PM7_Total_Energy_ev	-6547.13453
PM7_Electronic_Energy_ev	-63401.40047
PM7_Dipole_Debye	4.19676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	508.18
PM7_COSMO_Volue_cubic_ang	641.16
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.4048996737357258
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(hydroxymethyl)-1-[(~{S})-hydroxy(phenyl)methyl]hexyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(CCCCC)(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	CCCCC[C@@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)CO
InChI	1/C24H37N3O8S/c1-2-3-7-12-24(15-28,21(32)16-8-5-4-6-9-16)36-14-18(22(33)26-13-20(30)31)27-19(29)11-10-17(25)23(34)35/h4-6,8-9,17-18,21,28,32H,2-3,7,10-15,25H2,1H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/f/h26-27,30,34H
InChI_3D	1S/C24H37N3O8S/c1-2-3-7-12-24(15-28,21(32)16-8-5-4-6-9-16)36-14-18(22(33)26-13-20(30)31)27-19(29)11-10-17(25)23(34)35/h4-6,8-9,17-18,21,28,32H,2-3,7,10-15,25H2,1H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/t17-,18-,21+,24-/m1/s1
AuxInfo	1/1/N:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,30,32,35,29,31,33,36/E:(5,6)(8,9)(30,31)(34,35)/F:11,14,16,1,2,3,17,4,5,15,12,18,13,20,19,6,23,22,7,9,21,8,10,24,25,26,27,34,28,32,30,35,29,33,31,36/E:(5,6)(8,9)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s11;s12;s14;s16;s17;;;s6;s8s20;s10s15;s18s19s21;s23;s8s13;s7s22;d7;d8;d9;d10;s9;s10;s19;s21;s20s24;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s27;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,3.2604,0;-3,5.7604,0;-3.866,8.2604,0;-2.866,.2604,0;5,4.7604,0;-3.866,2.2604,0;-3.866,7.2604,0;4,4.7604,0;-3.866,1.2604,0;3,4.7604,0;2,4.7604,0;1,4.7604,0;0,5.7604,0;-2,4.7604,0;0,3.7604,0;-3,4.7604,0;-3.866,.2604,0;0,4.7604,0;-3.866,-.7396,0;-3.866,6.2604,0;-3,3.7604,0;-4.7321,3.7604,0;-2.134,6.2604,0;-3,8.7604,0;-2.366,1.1264,0;-4.7321,8.7604,0;-2.366,-.6056,0;0,6.7604,0;-1,3.7604,0;-1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5,4.2604,0;5,5.2604,0;5.5,4.7604,0;-4.366,2.2604,0;-3.366,2.2604,0;-3.366,7.2604,0;-4.366,7.2604,0;4,5.2604,0;4,4.2604,0;-4.366,1.2604,0;-3.366,1.2604,0;3,5.2604,0;3,4.2604,0;2,5.2604,0;2,4.2604,0;1,5.2604,0;1,4.2604,0;.5,5.7604,0;-.5,5.7604,0;-2,4.2604,0;-2,5.2604,0;.5,3.7604,0;-3.5,4.7604,0;-4.366,.2604,0;-4.299,-.9896,0;-3.433,-.9896,0;-4.299,6.0104,0;-2.567,3.5104,0;-4.7321,9.2604,0;-1.866,-.6056,0;.433,7.0104,0;-1.25,3.3274,0;
Duplicates	ChEBI193911_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193911_s0_p0.sdf