CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184080_s0 (98821)

Formula C₁₀H₁₆N₂O₄

MW 228.25

InChIKey ZRKLEAHGBNDKHM-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -0.9056

PSA 98.66

MR 57.563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.37308

PM7_Total_Energy_ev -2997.35878

PM7_Electronic_Energy_ev -18494.52958

PM7_Dipole_Debye 3.68798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 263.01

PM7_COSMO_Volue_cubic_ang 285.83

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 9.975

PM7_Global_Hardness_ev 4.9875

PM7_Global_Softness_ev 0.20050125313283207

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.246875

PM7_Electrophilicity_ev 2.286255664160401

OPENEYE_Name (2~{S},3~{R})-~{N},~{N}'-diallyl-2,3-dihydroxy-butanediamide

SMILES C=CCNC(=O)C(C(C(=O)NCC=C)O)O

Canonical_SMILES C=CCNC(=O)[C@H]([C@H](C(=O)NCC=C)O)O

InChI 1/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/f/h11-12H

InChI_3D 1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/t7-,8+

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,5,6,11,12,15,16,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s3;s4;s5;s6s9;s5s7;s6s8;d5;d6;s9;s10;s1;s1;s2;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;4.5,7.7942,0;1,0,0;3.5,7.7942,0;1.5,2.5981,0;3,5.1962,0;1.5,.866,0;3,6.9282,0;2,3.4641,0;2.5,4.3301,0;2,1.7321,0;2.5,6.0622,0;.5,2.5981,0;4,5.1962,0;1.134,3.9641,0;3.366,3.8301,0;-.25,-.433,0;-.25,.433,0;4.75,8.2272,0;4.75,7.3612,0;1.25,-.433,0;3.25,8.2272,0;1.067,1.116,0;1.933,.616,0;3.433,6.6782,0;2.567,7.1782,0;2.433,3.2141,0;2.067,4.5801,0;2.5,1.7321,0;2,6.0622,0;.701,3.7141,0;3.799,4.0801,0;

Duplicates ChEBI184080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.sdf

Formula	C₁₀H₁₆N₂O₄
MW	228.25
InChIKey	ZRKLEAHGBNDKHM-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-0.9056
PSA	98.66
MR	57.563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.37308
PM7_Total_Energy_ev	-2997.35878
PM7_Electronic_Energy_ev	-18494.52958
PM7_Dipole_Debye	3.68798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	263.01
PM7_COSMO_Volue_cubic_ang	285.83
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	9.975
PM7_Global_Hardness_ev	4.9875
PM7_Global_Softness_ev	0.20050125313283207
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.246875
PM7_Electrophilicity_ev	2.286255664160401
OPENEYE_Name	(2~{S},3~{R})-~{N},~{N}'-diallyl-2,3-dihydroxy-butanediamide
SMILES	C=CCNC(=O)C(C(C(=O)NCC=C)O)O
Canonical_SMILES	C=CCNC(=O)[C@H]([C@H](C(=O)NCC=C)O)O
InChI	1/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/f/h11-12H
InChI_3D	1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/t7-,8+
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,5,6,11,12,15,16,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:32cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s3;s4;s5;s6s9;s5s7;s6s8;d5;d6;s9;s10;s1;s1;s2;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;4.5,7.7942,0;1,0,0;3.5,7.7942,0;1.5,2.5981,0;3,5.1962,0;1.5,.866,0;3,6.9282,0;2,3.4641,0;2.5,4.3301,0;2,1.7321,0;2.5,6.0622,0;.5,2.5981,0;4,5.1962,0;1.134,3.9641,0;3.366,3.8301,0;-.25,-.433,0;-.25,.433,0;4.75,8.2272,0;4.75,7.3612,0;1.25,-.433,0;3.25,8.2272,0;1.067,1.116,0;1.933,.616,0;3.433,6.6782,0;2.567,7.1782,0;2.433,3.2141,0;2.067,4.5801,0;2.5,1.7321,0;2,6.0622,0;.701,3.7141,0;3.799,4.0801,0;
Duplicates	ChEBI184080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184080_s0.sdf