CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182851_s0_p0 (97792)

Formula C₂₀H₂₉N₃O₆

MW 407.47

InChIKey OAIXARWNIYCAGK-NUXPJLLGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 2.0036

PSA 158.82

MR 106.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.00752

PM7_Total_Energy_ev -5180.32645

PM7_Electronic_Energy_ev -44218.15129

PM7_Dipole_Debye 3.19525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 419.5

PM7_COSMO_Volue_cubic_ang 512.86

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.695

PM7_Global_Hardness_ev 4.8475

PM7_Global_Softness_ev 0.20629190304280556

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.211875

PM7_Electrophilicity_ev 2.5688592315626613

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S},2~{R})-1-[[(1~{S})-1-carboxy-2-phenyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)CCC(C(=O)O)N

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CC[C@H](C(=O)O)N)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)/f/h22-23,26,28H

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)/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:11,12,15,1,2,3,4,5,16,14,13,20,6,19,18,7,17,8,10,9,21,23,22,24,25,29,27,28,26/E:(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-2.366,9.3764,0;-5.5,4.8764,0;-3.5,3.8764,0;0,3.0104,0;-3.366,7.3764,0;-4.5,4.8764,0;-3.366,8.3764,0;-2.5,4.8764,0;0,4.0104,0;-3.366,9.3764,0;-3.5,4.8764,0;-3.366,10.3764,0;-2.5,5.8764,0;-1,4.0104,0;-4.2321,5.8764,0;-1,5.7425,0;1.5,3.1444,0;-1.866,10.2424,0;1.5,4.8764,0;-1.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;-3.866,7.3764,0;-2.866,7.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-3.866,8.3764,0;-2.866,8.3764,0;-2.5,4.3764,0;0,4.5104,0;-3.866,9.3764,0;-3.5,5.3764,0;-2.933,10.6264,0;-3.799,10.6264,0;-2.067,6.1264,0;-1.25,3.5774,0;2,4.8764,0;-1.366,8.5104,0;

Duplicates ChEBI182851_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.sdf

Formula	C₂₀H₂₉N₃O₆
MW	407.47
InChIKey	OAIXARWNIYCAGK-NUXPJLLGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	2.0036
PSA	158.82
MR	106.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.00752
PM7_Total_Energy_ev	-5180.32645
PM7_Electronic_Energy_ev	-44218.15129
PM7_Dipole_Debye	3.19525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	419.5
PM7_COSMO_Volue_cubic_ang	512.86
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.695
PM7_Global_Hardness_ev	4.8475
PM7_Global_Softness_ev	0.20629190304280556
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.211875
PM7_Electrophilicity_ev	2.5688592315626613
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S},2~{R})-1-[[(1~{S})-1-carboxy-2-phenyl-ethyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CC[C@H](C(=O)O)N)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)/f/h22-23,26,28H
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)/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:11,12,15,1,2,3,4,5,16,14,13,20,6,19,18,7,17,8,10,9,21,23,22,24,25,29,27,28,26/E:(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;1,4.0104,0;-2.366,9.3764,0;-5.5,4.8764,0;-3.5,3.8764,0;0,3.0104,0;-3.366,7.3764,0;-4.5,4.8764,0;-3.366,8.3764,0;-2.5,4.8764,0;0,4.0104,0;-3.366,9.3764,0;-3.5,4.8764,0;-3.366,10.3764,0;-2.5,5.8764,0;-1,4.0104,0;-4.2321,5.8764,0;-1,5.7425,0;1.5,3.1444,0;-1.866,10.2424,0;1.5,4.8764,0;-1.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5,4.3764,0;-5.5,5.3764,0;-6,4.8764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;-3.866,7.3764,0;-2.866,7.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-3.866,8.3764,0;-2.866,8.3764,0;-2.5,4.3764,0;0,4.5104,0;-3.866,9.3764,0;-3.5,5.3764,0;-2.933,10.6264,0;-3.799,10.6264,0;-2.067,6.1264,0;-1.25,3.5774,0;2,4.8764,0;-1.366,8.5104,0;
Duplicates	ChEBI182851_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182851_s0_p0.sdf