CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193760_s0_p0 (107073)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey TXWVUJLZINCLCH-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 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 -5.06

logP 1.2511

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.9152

PM7_Total_Energy_ev -2825.63682

PM7_Electronic_Energy_ev -16167.51156

PM7_Dipole_Debye 3.20426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev 0.405

PM7_COSMO_Area_square_ang 266.11

PM7_COSMO_Volue_cubic_ang 272.93

PM7_Electron_Affinity_ev -0.405

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 10.116

PM7_Global_Hardness_ev 5.058

PM7_Global_Softness_ev 0.19770660340055357

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.2645

PM7_Electrophilicity_ev 2.140214412811388

OPENEYE_Name (~{E},2~{S})-2-(carboxymethylamino)oct-6-enoic acid

SMILES C(=CCCCC(C(=O)O)NCC(=O)O)C

Canonical_SMILES C/C=C/CCC[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/h2-3,8,11H,4-7H2,1H3,(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/h2-3,8,11H,4-7H2,1H3,(H,12,13)(H,14,15)/b3-2+/t8-/m0/s1

AuxInfo 1/1/N:5,1,2,6,8,9,7,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:5,1,2,6,8,9,7,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s6;s8;s4s9;s7s10;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-6.9282,0;2.366,-3.8301,0;-.5,.866,0;0,-1.7321,0;1.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;0,-6.9282,0;3.232,-4.3301,0;1.5,-7.7942,0;2.366,-2.8301,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-5.8122,0;1.933,-6.3122,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;2.5,-5.1962,0;1.25,-8.2272,0;2.799,-2.5801,0;

Duplicates ChEBI193760_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	TXWVUJLZINCLCH-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	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	-5.06
logP	1.2511
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.9152
PM7_Total_Energy_ev	-2825.63682
PM7_Electronic_Energy_ev	-16167.51156
PM7_Dipole_Debye	3.20426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	0.405
PM7_COSMO_Area_square_ang	266.11
PM7_COSMO_Volue_cubic_ang	272.93
PM7_Electron_Affinity_ev	-0.405
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	10.116
PM7_Global_Hardness_ev	5.058
PM7_Global_Softness_ev	0.19770660340055357
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.2645
PM7_Electrophilicity_ev	2.140214412811388
OPENEYE_Name	(~{E},2~{S})-2-(carboxymethylamino)oct-6-enoic acid
SMILES	C(=CCCCC(C(=O)O)NCC(=O)O)C
Canonical_SMILES	C/C=C/CCC[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/h2-3,8,11H,4-7H2,1H3,(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/h2-3,8,11H,4-7H2,1H3,(H,12,13)(H,14,15)/b3-2+/t8-/m0/s1
AuxInfo	1/1/N:5,1,2,6,8,9,7,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:5,1,2,6,8,9,7,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s6;s8;s4s9;s7s10;d3;d4;s3;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;1,-6.9282,0;2.366,-3.8301,0;-.5,.866,0;0,-1.7321,0;1.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;0,-6.9282,0;3.232,-4.3301,0;1.5,-7.7942,0;2.366,-2.8301,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-5.8122,0;1.933,-6.3122,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;2.5,-5.1962,0;1.25,-8.2272,0;2.799,-2.5801,0;
Duplicates	ChEBI193760_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193760_s0_p0.sdf