CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184264_s0_p7 (98998)

Formula C₂₀H₂₆N₃O₇S

MW 452.5

InChIKey ZCDCJCNNNVQUNS-KXGOJVBRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.2386

PSA 202.81

MR 115.202

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.91633

PM7_Total_Energy_ev -5613.35299

PM7_Electronic_Energy_ev -50164.67482

PM7_Dipole_Debye 11.44824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.899

PM7_LUMO_Energy_ev 1.468

PM7_COSMO_Area_square_ang 398.12

PM7_COSMO_Volue_cubic_ang 531.28

PM7_Electron_Affinity_ev -1.468

PM7_Ionization_Energy_ev 5.899

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -2.2155

PM7_Electronigativity_ev 2.2155

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 0.666273958191937

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

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

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

InChI 1/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/fC20H26N3O7S/h21-23H/q-1

InChI_3D 1S/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t12-,14+,15+,18-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,13,14,7,16,18,6,20,19,8,10,17,9,11,21,22,23,24,25,27,29,26,28,30,31/E:(3,4)(5,6)(26,27)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s10;s11;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;3.866,1.5104,0;3,4.0104,0;3.866,6.5104,0;4.866,-1.4896,0;0,5.0104,0;3.866,.5104,0;3.866,5.5104,0;3.866,-.4896,0;2,3.0104,0;0,3.0104,0;0,4.0104,0;3,3.0104,0;3.866,-1.4896,0;3.866,-2.4896,0;3.866,4.5104,0;3,2.0104,0;-1.5,4.8764,0;4.7321,2.0104,0;2.134,4.5104,0;3,7.0104,0;5.366,-.6236,0;4.732,7.0104,0;5.366,-2.3556,0;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;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;4.366,.5104,0;3.366,.5104,0;3.366,5.5104,0;4.366,5.5104,0;3.366,-.4896,0;4.366,-.4896,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;.5,4.0104,0;3.5,3.0104,0;3.366,-1.4896,0;3.366,-2.4896,0;4.366,-2.4896,0;4.299,4.2604,0;2.567,1.7604,0;3.866,-2.9896,0;

Duplicates ChEBI184264_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₇S
MW	452.5
InChIKey	ZCDCJCNNNVQUNS-KXGOJVBRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.2386
PSA	202.81
MR	115.202
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.91633
PM7_Total_Energy_ev	-5613.35299
PM7_Electronic_Energy_ev	-50164.67482
PM7_Dipole_Debye	11.44824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.899
PM7_LUMO_Energy_ev	1.468
PM7_COSMO_Area_square_ang	398.12
PM7_COSMO_Volue_cubic_ang	531.28
PM7_Electron_Affinity_ev	-1.468
PM7_Ionization_Energy_ev	5.899
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-2.2155
PM7_Electronigativity_ev	2.2155
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	0.666273958191937
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-methyl-3-oxo-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C
InChI	1/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-1/fC20H26N3O7S/h21-23H/q-1
InChI_3D	1S/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p+1/t12-,14+,15+,18-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,13,14,7,16,18,6,20,19,8,10,17,9,11,21,22,23,24,25,27,29,26,28,30,31/E:(3,4)(5,6)(26,27)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s7s12s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s10;s11;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;3.866,1.5104,0;3,4.0104,0;3.866,6.5104,0;4.866,-1.4896,0;0,5.0104,0;3.866,.5104,0;3.866,5.5104,0;3.866,-.4896,0;2,3.0104,0;0,3.0104,0;0,4.0104,0;3,3.0104,0;3.866,-1.4896,0;3.866,-2.4896,0;3.866,4.5104,0;3,2.0104,0;-1.5,4.8764,0;4.7321,2.0104,0;2.134,4.5104,0;3,7.0104,0;5.366,-.6236,0;4.732,7.0104,0;5.366,-2.3556,0;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;-1.25,3.5774,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;4.366,.5104,0;3.366,.5104,0;3.366,5.5104,0;4.366,5.5104,0;3.366,-.4896,0;4.366,-.4896,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;.5,4.0104,0;3.5,3.0104,0;3.366,-1.4896,0;3.366,-2.4896,0;4.366,-2.4896,0;4.299,4.2604,0;2.567,1.7604,0;3.866,-2.9896,0;
Duplicates	ChEBI184264_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184264_s0_p7.sdf