CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193759_s0_p0 (107071)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey KTHQNAJPRGYGBS-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 -5.2

logP 1.2511

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.24208

PM7_Total_Energy_ev -2825.56618

PM7_Electronic_Energy_ev -16156.31402

PM7_Dipole_Debye 3.32947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 266.18

PM7_COSMO_Volue_cubic_ang 273.18

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 10.278

PM7_Global_Hardness_ev 5.139

PM7_Global_Softness_ev 0.1945903872348706

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.28475

PM7_Electrophilicity_ev 2.143766880716093

OPENEYE_Name (~{E},2~{S})-2-(carboxymethylamino)oct-5-enoic acid

SMILES C(=CCCC(C(=O)O)NCC(=O)O)CC

Canonical_SMILES CC/C=C/CC[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/h3-4,8,11H,2,5-7H2,1H3,(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/h3-4,8,11H,2,5-7H2,1H3,(H,12,13)(H,14,15)/b4-3+/t8-/m0/s1

AuxInfo 1/1/N:5,6,1,2,7,9,8,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:5,6,1,2,7,9,8,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s7;s4s9;s8s10;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;.5,-6.0622,0;1.866,-2.9641,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-5.1962,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-.5,-6.0622,0;2.7321,-3.4641,0;1,-6.9282,0;1.866,-1.9641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-4.9462,0;1.433,-5.4462,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;2,-4.3301,0;.75,-7.3612,0;2.299,-1.7141,0;

Duplicates ChEBI193759_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	KTHQNAJPRGYGBS-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	-5.2
logP	1.2511
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.24208
PM7_Total_Energy_ev	-2825.56618
PM7_Electronic_Energy_ev	-16156.31402
PM7_Dipole_Debye	3.32947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	266.18
PM7_COSMO_Volue_cubic_ang	273.18
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	10.278
PM7_Global_Hardness_ev	5.139
PM7_Global_Softness_ev	0.1945903872348706
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.28475
PM7_Electrophilicity_ev	2.143766880716093
OPENEYE_Name	(~{E},2~{S})-2-(carboxymethylamino)oct-5-enoic acid
SMILES	C(=CCCC(C(=O)O)NCC(=O)O)CC
Canonical_SMILES	CC/C=C/CC[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/h3-4,8,11H,2,5-7H2,1H3,(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/h3-4,8,11H,2,5-7H2,1H3,(H,12,13)(H,14,15)/b4-3+/t8-/m0/s1
AuxInfo	1/1/N:5,6,1,2,7,9,8,10,3,4,11,12,14,13,15/E:(12,13)(14,15)/F:5,6,1,2,7,9,8,10,3,4,11,14,12,15,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s5;s2;s3;s7;s4s9;s8s10;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;.5,-6.0622,0;1.866,-2.9641,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,-5.1962,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-.5,-6.0622,0;2.7321,-3.4641,0;1,-6.9282,0;1.866,-1.9641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-4.9462,0;1.433,-5.4462,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;2,-4.3301,0;.75,-7.3612,0;2.299,-1.7141,0;
Duplicates	ChEBI193759_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193759_s0_p0.sdf