CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178401_s0_p7 (94535)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey HBWOJLKKRRLNRN-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.5

logP -1.4067

PSA 123.47

MR 58.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.27463

PM7_Total_Energy_ev -3169.43407

PM7_Electronic_Energy_ev -20023.42688

PM7_Dipole_Debye 20.63683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 238.56

PM7_COSMO_Volue_cubic_ang 271.56

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 3.320470419152962

OPENEYE_Name (2~{S},3~{S})-3-hydroxy-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]butanoate

SMILES C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])C(C)O

Canonical_SMILES O[C@@H]1C[NH2+][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/h10-11H

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)/p+1/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:m/E:m/rA:32cCCCCCCCCCN+NOOO-OOHHHHHHHHHHHHHHHH/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;s15;s16;s10;/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;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;-3.1098,-1.8089,0;.835,1.9145,0;

Duplicates ChEBI178401_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	HBWOJLKKRRLNRN-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.5
logP	-1.4067
PSA	123.47
MR	58.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.27463
PM7_Total_Energy_ev	-3169.43407
PM7_Electronic_Energy_ev	-20023.42688
PM7_Dipole_Debye	20.63683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	238.56
PM7_COSMO_Volue_cubic_ang	271.56
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	3.320470419152962
OPENEYE_Name	(2~{S},3~{S})-3-hydroxy-2-[[(2~{R},4~{S})-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]butanoate
SMILES	C(=O)(C1CC(C[NH2+]1)O)NC(C(=O)[O-])C(C)O
Canonical_SMILES	O[C@@H]1C[NH2+][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/h10-11H
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)/p+1/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:m/E:m/rA:32cCCCCCCCCCN+NOOO-OOHHHHHHHHHHHHHHHH/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;s15;s16;s10;/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;.1654,1.9134,0;-2.6617,1.3265,0;2.8664,-.8424,0;-3.1098,-1.8089,0;.835,1.9145,0;
Duplicates	ChEBI178401_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178401_s0_p7.sdf