CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193765_s0 (107082)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey ZLCNSSXZYLNMRU-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.44953

PM7_Total_Energy_ev -2825.96134

PM7_Electronic_Energy_ev -17161.75727

PM7_Dipole_Debye 3.48914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev 0.271

PM7_COSMO_Area_square_ang 246.18

PM7_COSMO_Volue_cubic_ang 281.79

PM7_Electron_Affinity_ev -0.271

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 10

PM7_Global_Hardness_ev 5

PM7_Global_Softness_ev 0.2

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.25

PM7_Electrophilicity_ev 2.2363441

OPENEYE_Name 2-[[(~{E},2~{S})-2-hydroxyoct-4-enoyl]amino]acetic acid

SMILES C(=CCC(C(=O)NCC(=O)O)O)CCC

Canonical_SMILES CCC/C=C/C[C@@H](C(=O)NCC(=O)O)O

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,15)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,15)(H,13,14)/b5-4+/t8-/m0/s1

AuxInfo 1/1/N:5,9,6,1,2,7,8,10,4,3,11,15,13,14,12/E:(13,14)/F:5,9,6,1,2,7,8,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5s6;s3s7;s3s8;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-3.4641,0;3,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;2.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;2,-3.4641,0;.5,-4.3301,0;2.5,-6.0622,0;4,-5.1962,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-4.5801,0;2.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;2.25,-3.0311,0;4.25,-5.6292,0;-.366,-3.5981,0;

Duplicates ChEBI193765_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	ZLCNSSXZYLNMRU-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.44953
PM7_Total_Energy_ev	-2825.96134
PM7_Electronic_Energy_ev	-17161.75727
PM7_Dipole_Debye	3.48914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	0.271
PM7_COSMO_Area_square_ang	246.18
PM7_COSMO_Volue_cubic_ang	281.79
PM7_Electron_Affinity_ev	-0.271
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	10
PM7_Global_Hardness_ev	5
PM7_Global_Softness_ev	0.2
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.25
PM7_Electrophilicity_ev	2.2363441
OPENEYE_Name	2-[[(~{E},2~{S})-2-hydroxyoct-4-enoyl]amino]acetic acid
SMILES	C(=CCC(C(=O)NCC(=O)O)O)CCC
Canonical_SMILES	CCC/C=C/C[C@@H](C(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,15)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,15)(H,13,14)/b5-4+/t8-/m0/s1
AuxInfo	1/1/N:5,9,6,1,2,7,8,10,4,3,11,15,13,14,12/E:(13,14)/F:5,9,6,1,2,7,8,10,4,3,11,15,14,13,12/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s5s6;s3s7;s3s8;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-3.4641,0;3,-5.1962,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;2.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;2,-3.4641,0;.5,-4.3301,0;2.5,-6.0622,0;4,-5.1962,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-4.5801,0;2.933,-4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;2.25,-3.0311,0;4.25,-5.6292,0;-.366,-3.5981,0;
Duplicates	ChEBI193765_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193765_s0.sdf