CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186389_s0_p0 (100925)

Formula C₁₉H₂₇N₃O₈S

MW 457.5

InChIKey AAIQEZBVKSAGIR-LLRTXWSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 20

Unbranched_Chain 2

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 2

XLogP3 0

XLogP -5.45

logP 0.1739

PSA 224.58

MR 111.261

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.09461

PM7_Total_Energy_ev -5797.27661

PM7_Electronic_Energy_ev -49723.1648

PM7_Dipole_Debye 4.62799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 423.16

PM7_COSMO_Volue_cubic_ang 546.95

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.2287628820705

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

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

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

InChI 1/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H

InChI_3D 1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,25,27,24,26,28,31/E:(2,3)(4,5)(26,27)(29,30)/F:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,27,25,24,28,26,31/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s6;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s9;s10;s14;s19;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-4.866,-1.4896,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;-3.866,-1.4896,0;0,4.0104,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-5.366,-2.3556,0;-4.7321,7.0104,0;-5.366,-.6236,0;0,6.0104,0;1,4.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,.5104,0;-3.366,.5104,0;-3.366,5.5104,0;-4.366,5.5104,0;-4.366,-.4896,0;-3.366,-.4896,0;-.5,5.0104,0;.5,5.0104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-3.5,3.0104,0;-3.366,-1.4896,0;-.5,4.0104,0;-4.299,-2.7396,0;-3.433,-2.7396,0;-4.299,4.2604,0;-2.567,1.7604,0;-4.7321,7.5104,0;-5.866,-.6236,0;-.433,6.2604,0;1.25,4.4434,0;

Duplicates ChEBI186389_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.sdf

Formula	C₁₉H₂₇N₃O₈S
MW	457.5
InChIKey	AAIQEZBVKSAGIR-LLRTXWSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	20
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	-5.45
logP	0.1739
PSA	224.58
MR	111.261
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.09461
PM7_Total_Energy_ev	-5797.27661
PM7_Electronic_Energy_ev	-49723.1648
PM7_Dipole_Debye	4.62799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	423.16
PM7_COSMO_Volue_cubic_ang	546.95
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.2287628820705
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(CO)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChI	1/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H
InChI_3D	1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,25,27,24,26,28,31/E:(2,3)(4,5)(26,27)(29,30)/F:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,27,25,24,28,26,31/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s6;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s9;s10;s14;s19;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-4.866,-1.4896,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;-3,3.0104,0;-3.866,-1.4896,0;0,4.0104,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-5.366,-2.3556,0;-4.7321,7.0104,0;-5.366,-.6236,0;0,6.0104,0;1,4.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,.5104,0;-3.366,.5104,0;-3.366,5.5104,0;-4.366,5.5104,0;-4.366,-.4896,0;-3.366,-.4896,0;-.5,5.0104,0;.5,5.0104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-3.5,3.0104,0;-3.366,-1.4896,0;-.5,4.0104,0;-4.299,-2.7396,0;-3.433,-2.7396,0;-4.299,4.2604,0;-2.567,1.7604,0;-4.7321,7.5104,0;-5.866,-.6236,0;-.433,6.2604,0;1.25,4.4434,0;
Duplicates	ChEBI186389_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p0.sdf