CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193761_s0_p0 (107075)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey FWXQFYSUEBXQIO-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

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 -4.71

logP 1.2511

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.56901

PM7_Total_Energy_ev -2825.49575

PM7_Electronic_Energy_ev -16111.56547

PM7_Dipole_Debye 3.08549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 268.32

PM7_COSMO_Volue_cubic_ang 275.56

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 2.2226772228109044

OPENEYE_Name (2~{S})-2-(carboxymethylamino)oct-7-enoic acid

SMILES C=CCCCCC(C(=O)O)NCC(=O)O

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

InChI 1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,5,7,8,9,6,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:1,2,5,7,8,9,6,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s7;s8;s4s9;s6s10;d3;d4;s3;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;1,0,0;6,5.1962,0;2.634,4.8301,0;1.5,.866,0;5,5.1962,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;6.5,4.3301,0;2.634,5.8301,0;6.5,6.0622,0;1.7679,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5,4.6962,0;5,5.6962,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.75,5.6292,0;7,6.0622,0;1.3349,4.5801,0;

Duplicates ChEBI193761_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	FWXQFYSUEBXQIO-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
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	-4.71
logP	1.2511
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.56901
PM7_Total_Energy_ev	-2825.49575
PM7_Electronic_Energy_ev	-16111.56547
PM7_Dipole_Debye	3.08549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	268.32
PM7_COSMO_Volue_cubic_ang	275.56
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	2.2226772228109044
OPENEYE_Name	(2~{S})-2-(carboxymethylamino)oct-7-enoic acid
SMILES	C=CCCCCC(C(=O)O)NCC(=O)O
Canonical_SMILES	C=CCCCC[C@@H](C(=O)O)NCC(=O)O
InChI	1/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2,8,11H,1,3-7H2,(H,12,13)(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,5,7,8,9,6,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:1,2,5,7,8,9,6,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s7;s8;s4s9;s6s10;d3;d4;s3;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;1,0,0;6,5.1962,0;2.634,4.8301,0;1.5,.866,0;5,5.1962,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;6.5,4.3301,0;2.634,5.8301,0;6.5,6.0622,0;1.7679,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;5,4.6962,0;5,5.6962,0;1.567,1.9821,0;2.433,1.4821,0;2.067,2.8481,0;2.933,2.3481,0;2.567,3.7141,0;3.433,3.2141,0;3.933,4.0801,0;3.75,5.6292,0;7,6.0622,0;1.3349,4.5801,0;
Duplicates	ChEBI193761_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193761_s0_p0.sdf