CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182851_s0_p7 (97793)

Formula C₂₀H₂₈N₃O₆

MW 406.46

InChIKey OAIXARWNIYCAGK-FHFIZALUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 0.5865

PSA 160.44

MR 107.411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.1108

PM7_Total_Energy_ev -5168.59142

PM7_Electronic_Energy_ev -43837.28632

PM7_Dipole_Debye 7.77026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.666

PM7_LUMO_Energy_ev 2.382

PM7_COSMO_Area_square_ang 410.37

PM7_COSMO_Volue_cubic_ang 500.21

PM7_Electron_Affinity_ev -2.382

PM7_Ionization_Energy_ev 5.666

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -1.642

PM7_Electronigativity_ev 1.642

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 0.33501043737574554

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S},2~{R})-1-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoate

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

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CC[C@H](C(=O)O)[NH3+])C

InChI 1/C20H29N3O6/c1-3-12(2)17(23-16(24)10-9-14(21)19(26)27)18(25)22-15(20(28)29)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H,28,29)/p-1/fC20H28N3O6/h21-23H/q-1

InChI_3D 1S/C20H29N3O6/c1-3-12(2)17(23-16(24)10-9-14(21)19(26)27)18(25)22-15(20(28)29)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H,28,29)/p+1/t12-,14-,15+,17+/m1/s1

AuxInfo 1/1/N:11,12,15,1,2,3,4,5,16,14,13,20,6,19,18,7,17,8,10,9,21,23,22,24,25,27,29,26,28/E:(5,6)(7,8)(26,27)(28,29)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s11;s14;s8;s9s13;s10s16;s12s15s17;s19;s7s17;s8s18;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;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;-.634,7.3764,0;.866,5.5104,0;-1,4.0104,0;-3.634,8.3764,0;.866,9.5104,0;1.866,7.5104,0;0,3.0104,0;-1.634,7.3764,0;.866,8.5104,0;-2.634,7.3764,0;.866,6.5104,0;0,4.0104,0;-3.634,7.3764,0;.866,7.5104,0;-4.634,7.3764,0;-.134,6.5104,0;0,5.0104,0;-.134,8.2425,0;1.732,5.0104,0;-1.5,3.1444,0;-2.7679,8.8764,0;-1.5,4.8764,0;-4.5,8.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;1.866,7.0104,0;1.866,8.0104,0;2.366,7.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.634,7.8764,0;-1.634,6.8764,0;.366,8.5104,0;1.366,8.5104,0;-2.634,7.8764,0;-2.634,6.8764,0;1.366,6.5104,0;.5,4.0104,0;-3.634,6.8764,0;.366,7.5104,0;-4.634,6.8764,0;-4.634,7.8764,0;-.384,6.0774,0;-.433,5.2604,0;-5.134,7.3764,0;

Duplicates ChEBI182851_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.sdf

Formula	C₂₀H₂₈N₃O₆
MW	406.46
InChIKey	OAIXARWNIYCAGK-FHFIZALUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	0.5865
PSA	160.44
MR	107.411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.1108
PM7_Total_Energy_ev	-5168.59142
PM7_Electronic_Energy_ev	-43837.28632
PM7_Dipole_Debye	7.77026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.666
PM7_LUMO_Energy_ev	2.382
PM7_COSMO_Area_square_ang	410.37
PM7_COSMO_Volue_cubic_ang	500.21
PM7_Electron_Affinity_ev	-2.382
PM7_Ionization_Energy_ev	5.666
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-1.642
PM7_Electronigativity_ev	1.642
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	0.33501043737574554
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S},2~{R})-1-[[(1~{S})-1-carboxylato-2-phenyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(C(C)CC)NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CC[C@H](C(=O)O)[NH3+])C
InChI	1/C20H29N3O6/c1-3-12(2)17(23-16(24)10-9-14(21)19(26)27)18(25)22-15(20(28)29)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H,28,29)/p-1/fC20H28N3O6/h21-23H/q-1
InChI_3D	1S/C20H29N3O6/c1-3-12(2)17(23-16(24)10-9-14(21)19(26)27)18(25)22-15(20(28)29)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H,28,29)/p+1/t12-,14-,15+,17+/m1/s1
AuxInfo	1/1/N:11,12,15,1,2,3,4,5,16,14,13,20,6,19,18,7,17,8,10,9,21,23,22,24,25,27,29,26,28/E:(5,6)(7,8)(26,27)(28,29)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s11;s14;s8;s9s13;s10s16;s12s15s17;s19;s7s17;s8s18;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;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;-.634,7.3764,0;.866,5.5104,0;-1,4.0104,0;-3.634,8.3764,0;.866,9.5104,0;1.866,7.5104,0;0,3.0104,0;-1.634,7.3764,0;.866,8.5104,0;-2.634,7.3764,0;.866,6.5104,0;0,4.0104,0;-3.634,7.3764,0;.866,7.5104,0;-4.634,7.3764,0;-.134,6.5104,0;0,5.0104,0;-.134,8.2425,0;1.732,5.0104,0;-1.5,3.1444,0;-2.7679,8.8764,0;-1.5,4.8764,0;-4.5,8.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;1.866,7.0104,0;1.866,8.0104,0;2.366,7.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.634,7.8764,0;-1.634,6.8764,0;.366,8.5104,0;1.366,8.5104,0;-2.634,7.8764,0;-2.634,6.8764,0;1.366,6.5104,0;.5,4.0104,0;-3.634,6.8764,0;.366,7.5104,0;-4.634,6.8764,0;-4.634,7.8764,0;-.384,6.0774,0;-.433,5.2604,0;-5.134,7.3764,0;
Duplicates	ChEBI182851_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p7.sdf