CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193793_s0 (107112)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey BTQMNEMSSZOMIF-YWZGMMCPNA-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 5

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 -0.25

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.85175

PM7_Total_Energy_ev -2826.05951

PM7_Electronic_Energy_ev -15581.60189

PM7_Dipole_Debye 4.28642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 271.85

PM7_COSMO_Volue_cubic_ang 274.95

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 10.013

PM7_Global_Hardness_ev 5.0065

PM7_Global_Softness_ev 0.1997403375611705

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.251625

PM7_Electrophilicity_ev 2.4992515979227004

OPENEYE_Name 2-[[(~{E},7~{R})-7-hydroxyoct-2-enoyl]amino]acetic acid

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

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

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

InChI_3D 1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h4,6,8,12H,2-3,5,7H2,1H3,(H,11,13)(H,14,15)/b6-4+/t8-/m1/s1

AuxInfo 1/1/N:5,6,8,2,9,1,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,6,8,2,9,1,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s6;s8;s5s9;s3s7;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;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.5,1.7321,0;-2.25,3.8971,0;.634,-5.3301,0;

Duplicates ChEBI193793_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	BTQMNEMSSZOMIF-YWZGMMCPNA-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	5
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	-0.25
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.85175
PM7_Total_Energy_ev	-2826.05951
PM7_Electronic_Energy_ev	-15581.60189
PM7_Dipole_Debye	4.28642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	271.85
PM7_COSMO_Volue_cubic_ang	274.95
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	10.013
PM7_Global_Hardness_ev	5.0065
PM7_Global_Softness_ev	0.1997403375611705
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.251625
PM7_Electrophilicity_ev	2.4992515979227004
OPENEYE_Name	2-[[(~{E},7~{R})-7-hydroxyoct-2-enoyl]amino]acetic acid
SMILES	C(=CCCCC(C)O)C(=O)NCC(=O)O
Canonical_SMILES	C[C@H](CCC/C=C/C(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h4,6,8,12H,2-3,5,7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h4,6,8,12H,2-3,5,7H2,1H3,(H,11,13)(H,14,15)/b6-4+/t8-/m1/s1
AuxInfo	1/1/N:5,6,8,2,9,1,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,6,8,2,9,1,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s6;s8;s5s9;s3s7;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;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.5,1.7321,0;-2.25,3.8971,0;.634,-5.3301,0;
Duplicates	ChEBI193793_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193793_s0.sdf