CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193801_p0 (107121)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey FPXYAZPEAQYXNR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP 1.4573

PSA 66.73

MR 55.3668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.73404

PM7_Total_Energy_ev -2502.29907

PM7_Electronic_Energy_ev -13918.19914

PM7_Dipole_Debye 3.58498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 248.72

PM7_COSMO_Volue_cubic_ang 259.46

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 3.1026600699759457

OPENEYE_Name 2-[(~{E})-[(~{E})-1-formylhept-5-enylidene]amino]acetic acid

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

Canonical_SMILES C/C=C/CCC/C(=NCC(=O)O)/C=O

InChI 1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/b3-2+,11-9+

AuxInfo 1/1/N:6,1,2,7,10,8,9,3,4,5,11,12,13,14/E:(13,14)/F:6,1,2,7,10,8,9,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s4;s5;s7s8;w4s9;d3;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.5,-.866,0;1,-5.1962,0;1.5,-4.3301,0;3.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-3.4641,0;.5,-2.5981,0;2.5,-4.3301,0;0,-5.1962,0;4.5,-2.5981,0;3,-1.7321,0;.5,0,0;-1,-.866,0;1.25,-5.6292,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;3.433,-3.7141,0;2.567,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;3.25,-1.299,0;

Duplicates ChEBI193801_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	FPXYAZPEAQYXNR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	1.4573
PSA	66.73
MR	55.3668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.73404
PM7_Total_Energy_ev	-2502.29907
PM7_Electronic_Energy_ev	-13918.19914
PM7_Dipole_Debye	3.58498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	248.72
PM7_COSMO_Volue_cubic_ang	259.46
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	3.1026600699759457
OPENEYE_Name	2-[(~{E})-[(~{E})-1-formylhept-5-enylidene]amino]acetic acid
SMILES	C(=CCCCC(=NCC(=O)O)C=O)C
Canonical_SMILES	C/C=C/CCC/C(=NCC(=O)O)/C=O
InChI	1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2-3,8H,4-7H2,1H3,(H,13,14)/b3-2+,11-9+
AuxInfo	1/1/N:6,1,2,7,10,8,9,3,4,5,11,12,13,14/E:(13,14)/F:6,1,2,7,10,8,9,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s4;s5;s7s8;w4s9;d3;d5;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-.5,-.866,0;1,-5.1962,0;1.5,-4.3301,0;3.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-3.4641,0;.5,-2.5981,0;2.5,-4.3301,0;0,-5.1962,0;4.5,-2.5981,0;3,-1.7321,0;.5,0,0;-1,-.866,0;1.25,-5.6292,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;3.433,-3.7141,0;2.567,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;3.25,-1.299,0;
Duplicates	ChEBI193801_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193801_p0.sdf