CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178401_s0_p0 (94534)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey HBWOJLKKRRLNRN-KNVRETAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.87

logP -1.6209

PSA 118.89

MR 57.0768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.63274

PM7_Total_Energy_ev -3171.14674

PM7_Electronic_Energy_ev -19460.17848

PM7_Dipole_Debye 2.11031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 0.478

PM7_COSMO_Area_square_ang 249.51

PM7_COSMO_Volue_cubic_ang 273.73

PM7_Electron_Affinity_ev -0.478

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.1553728699980854

OPENEYE_Name (2~{S},3~{S})-3-hydroxy-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]butanoic acid

SMILES C(=O)(C1CC(CN1)O)NC(C(=O)O)C(C)O

Canonical_SMILES O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)[C@@H](O)C

InChI 1/C9H16N2O5/c1-4(12)7(9(15)16)11-8(14)6-2-5(13)3-10-6/h4-7,10,12-13H,2-3H2,1H3,(H,11,14)(H,15,16)/f/h11,15H

InChI_3D 1S/C9H16N2O5/c1-4(12)7(9(15)16)11-8(14)6-2-5(13)3-10-6/h4-7,10,12-13H,2-3H2,1H3,(H,11,14)(H,15,16)/t4-,5-,6+,7-/m0/s1

AuxInfo 1/1/N:7,3,4,9,6,5,8,1,2,10,11,16,15,12,13,14/E:(15,16)/F:7,3,4,9,6,5,8,1,2,10,11,16,15,12,14,13/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2;s7s8;s4s5;s1s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s14;s15;s16;/rC:-1.9056,.241,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.6281,.4231,0;-3.2219,-.4907,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;-2.8157,-1.4045,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.9326,-1.3538,0;-4.3388,-.44,0;-4.5926,-1.1,0;-4.085,.22,0;-2.765,-.2876,0;.5,2.0426,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;-3.1098,-1.8089,0;

Duplicates ChEBI178401_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	HBWOJLKKRRLNRN-KNVRETAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.87
logP	-1.6209
PSA	118.89
MR	57.0768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.63274
PM7_Total_Energy_ev	-3171.14674
PM7_Electronic_Energy_ev	-19460.17848
PM7_Dipole_Debye	2.11031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	0.478
PM7_COSMO_Area_square_ang	249.51
PM7_COSMO_Volue_cubic_ang	273.73
PM7_Electron_Affinity_ev	-0.478
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.1553728699980854
OPENEYE_Name	(2~{S},3~{S})-3-hydroxy-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]butanoic acid
SMILES	C(=O)(C1CC(CN1)O)NC(C(=O)O)C(C)O
Canonical_SMILES	O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)[C@@H](O)C
InChI	1/C9H16N2O5/c1-4(12)7(9(15)16)11-8(14)6-2-5(13)3-10-6/h4-7,10,12-13H,2-3H2,1H3,(H,11,14)(H,15,16)/f/h11,15H
InChI_3D	1S/C9H16N2O5/c1-4(12)7(9(15)16)11-8(14)6-2-5(13)3-10-6/h4-7,10,12-13H,2-3H2,1H3,(H,11,14)(H,15,16)/t4-,5-,6+,7-/m0/s1
AuxInfo	1/1/N:7,3,4,9,6,5,8,1,2,10,11,16,15,12,13,14/E:(15,16)/F:7,3,4,9,6,5,8,1,2,10,11,16,15,12,14,13/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2;s7s8;s4s5;s1s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s14;s15;s16;/rC:-1.9056,.241,0;-4.0343,1.3368,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.6281,.4231,0;-3.2219,-.4907,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;-2.8157,-1.4045,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.9326,-1.3538,0;-4.3388,-.44,0;-4.5926,-1.1,0;-4.085,.22,0;-2.765,-.2876,0;.5,2.0426,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;-3.1098,-1.8089,0;
Duplicates	ChEBI178401_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p0.sdf