CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177832_s0_p7 (94083)

Formula C₁₀H₁₈N₂O₄

MW 230.26

InChIKey IMOKOCYUKGZZAG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP -1.7628

PSA 105.48

MR 61.9797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.87154

PM7_Total_Energy_ev -3025.19594

PM7_Electronic_Energy_ev -20293.30685

PM7_Dipole_Debye 7.28404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 239.63

PM7_COSMO_Volue_cubic_ang 274.04

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.427155182826397

OPENEYE_Name (2~{S},4~{S})-1-[(2~{S})-2-azaniumyl-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CC(CN1C(=O)C(C(C)C)[NH3+])O)[O-]

Canonical_SMILES O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](C(C)C)[NH3+]

InChI 1/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/f/h11H

InChI_3D 1S/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/p+1/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:7,8,3,4,10,6,5,9,2,1,12,11,16,14,13,15/E:(1,2)(15,16)/F:m/E:m/rA:34cCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s2;s7s8s9;s2s4s5;s9;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s16;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-1.733,2.6732,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.2996,2.4238,0;-1.9823,2.2398,0;-2.1664,2.9225,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-.6169,2.6079,0;-.985,3.9733,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;.3805,4.3415,0;

Duplicates ChEBI177832_s0_p7;ChEBI178212_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.sdf

Formula	C₁₀H₁₈N₂O₄
MW	230.26
InChIKey	IMOKOCYUKGZZAG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	-1.7628
PSA	105.48
MR	61.9797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.87154
PM7_Total_Energy_ev	-3025.19594
PM7_Electronic_Energy_ev	-20293.30685
PM7_Dipole_Debye	7.28404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	239.63
PM7_COSMO_Volue_cubic_ang	274.04
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.427155182826397
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-2-azaniumyl-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)C)[NH3+])O)[O-]
Canonical_SMILES	O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](C(C)C)[NH3+]
InChI	1/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/f/h11H
InChI_3D	1S/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/p+1/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:7,8,3,4,10,6,5,9,2,1,12,11,16,14,13,15/E:(1,2)(15,16)/F:m/E:m/rA:34cCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s2;s7s8s9;s2s4s5;s9;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s16;s12;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-1.733,2.6732,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.2996,2.4238,0;-1.9823,2.2398,0;-2.1664,2.9225,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-.6169,2.6079,0;-.985,3.9733,0;.5646,3.6587,0;-.3022,4.1574,0;2.8664,-.8424,0;.3805,4.3415,0;
Duplicates	ChEBI177832_s0_p7;ChEBI178212_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p7.sdf