CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184146_s0_p7 (98873)

Formula C₂₆H₃₂N₃O₇S

MW 530.61

InChIKey ZAUNDIWOHLSQHC-UFLYKUPMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.13

logP 1.1829

PSA 205.97

MR 140.534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.03914

PM7_Total_Energy_ev -6430.45891

PM7_Electronic_Energy_ev -59500.09827

PM7_Dipole_Debye 15.87829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.96

PM7_LUMO_Energy_ev 1.869

PM7_COSMO_Area_square_ang 520.15

PM7_COSMO_Volue_cubic_ang 630.75

PM7_Electron_Affinity_ev -1.869

PM7_Ionization_Energy_ev 5.96

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -2.0455

PM7_Electronigativity_ev 2.0455

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 0.5344322710435561

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-1,3-diphenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)CCC(c2ccccc2)(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@@](c1ccccc1)(CCc1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/p-1/fC26H32N3O7S/h27-29H/q-1

InChI_3D 1S/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/p+1/t20-,21-,26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,32,34,31,33,35,37/E:(3,4)(5,6)(7,8)(9,10)(32,33)(35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13;s15;s17;s18;;;s14s23;s16s21;s12s20s22;s25;s14s19;s13s24;d13;d14;d15;d16;s15;s16;s22;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s36;s27;/rC:;3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.1429,0;3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.1429,0;2.2577,5.8779,0;0,2.0104,0;1.75,5.0104,0;-2.134,6.5104,0;-4,5.0104,0;-6.5,4.1444,0;-3.134,9.5104,0;0,3.0104,0;-2.134,7.5104,0;-5.5,4.1444,0;0,4.0104,0;-2.134,8.5104,0;0,6.0104,0;-2,5.0104,0;-3,5.0104,0;-2.134,9.5104,0;0,5.0104,0;-2.134,10.5104,0;-4.5,4.1444,0;-3,6.0104,0;-1.2679,6.0104,0;-4.5,5.8764,0;-7,5.0104,0;-3.634,8.6444,0;-7,3.2783,0;-3.634,10.3764,0;0,7.0104,0;-1,5.0104,0;0,-.5,0;4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.7103,0;3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.7092,0;2.009,6.3116,0;-.5,3.0104,0;.5,3.0104,0;-1.634,7.5104,0;-2.634,7.5104,0;-5.5,4.6444,0;-5.5,3.6444,0;-.5,4.0104,0;.5,4.0104,0;-1.634,8.5104,0;-2.634,8.5104,0;-.5,6.0104,0;.5,6.0104,0;-2,5.5104,0;-2,4.5104,0;-3,4.5104,0;-1.634,9.5104,0;-1.634,10.5104,0;-2.634,10.5104,0;-4.25,3.7114,0;-3.433,6.2604,0;-.433,7.2604,0;-2.134,11.0104,0;

Duplicates ChEBI184146_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.sdf

Formula	C₂₆H₃₂N₃O₇S
MW	530.61
InChIKey	ZAUNDIWOHLSQHC-UFLYKUPMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.13
logP	1.1829
PSA	205.97
MR	140.534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.03914
PM7_Total_Energy_ev	-6430.45891
PM7_Electronic_Energy_ev	-59500.09827
PM7_Dipole_Debye	15.87829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.96
PM7_LUMO_Energy_ev	1.869
PM7_COSMO_Area_square_ang	520.15
PM7_COSMO_Volue_cubic_ang	630.75
PM7_Electron_Affinity_ev	-1.869
PM7_Ionization_Energy_ev	5.96
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-2.0455
PM7_Electronigativity_ev	2.0455
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	0.5344322710435561
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-1,3-diphenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CCC(c2ccccc2)(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@@](c1ccccc1)(CCc1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/p-1/fC26H32N3O7S/h27-29H/q-1
InChI_3D	1S/C26H33N3O7S/c27-20(25(35)36)11-12-22(31)29-21(24(34)28-15-23(32)33)16-37-26(17-30,19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-10,20-21,30H,11-17,27H2,(H,28,34)(H,29,31)(H,32,33)(H,35,36)/p+1/t20-,21-,26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,21,18,17,20,19,23,22,11,12,25,24,13,15,14,16,26,27,28,29,36,30,32,34,31,33,35,37/E:(3,4)(5,6)(7,8)(9,10)(32,33)(35,36)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13;s15;s17;s18;;;s14s23;s16s21;s12s20s22;s25;s14s19;s13s24;d13;d14;d15;d16;s15;s16;s22;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;s29;s36;s27;/rC:;3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.1429,0;3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.1429,0;2.2577,5.8779,0;0,2.0104,0;1.75,5.0104,0;-2.134,6.5104,0;-4,5.0104,0;-6.5,4.1444,0;-3.134,9.5104,0;0,3.0104,0;-2.134,7.5104,0;-5.5,4.1444,0;0,4.0104,0;-2.134,8.5104,0;0,6.0104,0;-2,5.0104,0;-3,5.0104,0;-2.134,9.5104,0;0,5.0104,0;-2.134,10.5104,0;-4.5,4.1444,0;-3,6.0104,0;-1.2679,6.0104,0;-4.5,5.8764,0;-7,5.0104,0;-3.634,8.6444,0;-7,3.2783,0;-3.634,10.3764,0;0,7.0104,0;-1,5.0104,0;0,-.5,0;4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.7103,0;3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.7092,0;2.009,6.3116,0;-.5,3.0104,0;.5,3.0104,0;-1.634,7.5104,0;-2.634,7.5104,0;-5.5,4.6444,0;-5.5,3.6444,0;-.5,4.0104,0;.5,4.0104,0;-1.634,8.5104,0;-2.634,8.5104,0;-.5,6.0104,0;.5,6.0104,0;-2,5.5104,0;-2,4.5104,0;-3,4.5104,0;-1.634,9.5104,0;-1.634,10.5104,0;-2.634,10.5104,0;-4.25,3.7114,0;-3.433,6.2604,0;-.433,7.2604,0;-2.134,11.0104,0;
Duplicates	ChEBI184146_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184146_s0_p7.sdf