CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3070_p7 (1001)

Formula C₁₆H₂₄N₂O₄

MW 308.38

InChIKey VGGGPCQERPFHOB-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.2069

PSA 114.27

MR 84.5714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.28726

PM7_Total_Energy_ev -3842.6503

PM7_Electronic_Energy_ev -29793.6572

PM7_Dipole_Debye 10.27291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 324.59

PM7_COSMO_Volue_cubic_ang 386.42

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.6426311375789986

OPENEYE_Name (2~{R})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoate

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

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

InChI 1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/f/h17-18H

InChI_3D 1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/p+1/t12-,13-,14+/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,12,11,15,6,16,14,13,7,8,17,18,22,19,20,21/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;;s7;s8s12;s9s10s12;s11s13;s16;s7s14;d7;d8;s8;s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s22;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,8.5104,0;-2.866,6.5104,0;-3.866,7.5104,0;0,3.0104,0;-1.866,7.5104,0;0,5.0104,0;-.866,7.5104,0;-2.866,7.5104,0;0,4.0104,0;-1,4.0104,0;-.866,6.5104,0;.866,6.5104,0;0,9.0104,0;-1.7321,9.0104,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,6.5104,0;-3.366,6.5104,0;-2.866,6.0104,0;-3.866,8.0104,0;-3.866,7.0104,0;-4.366,7.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.866,8.0104,0;-1.866,7.0104,0;-.5,5.0104,0;-.366,7.5104,0;-2.866,8.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-1.299,6.2604,0;1.25,5.4434,0;-1.5,4.0104,0;

Duplicates ChEBI3070_p7;ChEBI180575_m2_p7;ChEBI182899_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.sdf

Formula	C₁₆H₂₄N₂O₄
MW	308.38
InChIKey	VGGGPCQERPFHOB-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.2069
PSA	114.27
MR	84.5714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.28726
PM7_Total_Energy_ev	-3842.6503
PM7_Electronic_Energy_ev	-29793.6572
PM7_Dipole_Debye	10.27291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	324.59
PM7_COSMO_Volue_cubic_ang	386.42
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.6426311375789986
OPENEYE_Name	(2~{R})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CC(C(C(=O)NC(C(=O)[O-])CC(C)C)O)[NH3+]
Canonical_SMILES	O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@@H](C(=O)O)CC(C)C
InChI	1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/f/h17-18H
InChI_3D	1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/p+1/t12-,13-,14+/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,12,11,15,6,16,14,13,7,8,17,18,22,19,20,21/E:(1,2)(4,5)(6,7)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;;s7;s8s12;s9s10s12;s11s13;s16;s7s14;d7;d8;s8;s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s22;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,8.5104,0;-2.866,6.5104,0;-3.866,7.5104,0;0,3.0104,0;-1.866,7.5104,0;0,5.0104,0;-.866,7.5104,0;-2.866,7.5104,0;0,4.0104,0;-1,4.0104,0;-.866,6.5104,0;.866,6.5104,0;0,9.0104,0;-1.7321,9.0104,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,6.5104,0;-3.366,6.5104,0;-2.866,6.0104,0;-3.866,8.0104,0;-3.866,7.0104,0;-4.366,7.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.866,8.0104,0;-1.866,7.0104,0;-.5,5.0104,0;-.366,7.5104,0;-2.866,8.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-1.299,6.2604,0;1.25,5.4434,0;-1.5,4.0104,0;
Duplicates	ChEBI3070_p7;ChEBI180575_m2_p7;ChEBI182899_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3070_p7.sdf