CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193802_p0 (107123)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey WLFNMOWRWKUXHW-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 9

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 -1.88

logP 1.4573

PSA 66.73

MR 55.3668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.69795

PM7_Total_Energy_ev -2502.10133

PM7_Electronic_Energy_ev -13672.52459

PM7_Dipole_Debye 2.98277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.277

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 255.12

PM7_COSMO_Volue_cubic_ang 259.67

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 10.277

PM7_Energy_Gap_ev 9.467

PM7_Global_Hardness_ev 4.7335

PM7_Global_Softness_ev 0.21126016689553184

PM7_Chemical_Potential_ev -5.5435

PM7_Electronigativity_ev 5.5435

PM7_Back_Donation_Energy_ev -1.183375

PM7_Electrophilicity_ev 3.246053897750079

OPENEYE_Name 2-[(~{E})-1-formylhept-6-enylideneamino]acetic acid

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

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

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

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2,8H,1,3-7H2,(H,13,14)/b11-9+

AuxInfo 1/1/N:1,2,6,9,10,7,8,3,4,5,11,12,13,14/E:(13,14)/F:1,2,6,9,10,7,8,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s4;s5;s6;s7s9;w4s8;d3;d5;s5;s1;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;1,0,0;4.5,4.3301,0;3.5,4.3301,0;1,5.1962,0;1.5,.866,0;3,3.4641,0;2,5.1962,0;2,1.7321,0;2.5,2.5981,0;3,5.1962,0;5,3.4641,0;.5,6.0622,0;.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.75,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;2,5.6962,0;2,4.6962,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;0,4.3301,0;

Duplicates ChEBI193802_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	WLFNMOWRWKUXHW-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	9
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	-1.88
logP	1.4573
PSA	66.73
MR	55.3668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.69795
PM7_Total_Energy_ev	-2502.10133
PM7_Electronic_Energy_ev	-13672.52459
PM7_Dipole_Debye	2.98277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.277
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	255.12
PM7_COSMO_Volue_cubic_ang	259.67
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	10.277
PM7_Energy_Gap_ev	9.467
PM7_Global_Hardness_ev	4.7335
PM7_Global_Softness_ev	0.21126016689553184
PM7_Chemical_Potential_ev	-5.5435
PM7_Electronigativity_ev	5.5435
PM7_Back_Donation_Energy_ev	-1.183375
PM7_Electrophilicity_ev	3.246053897750079
OPENEYE_Name	2-[(~{E})-1-formylhept-6-enylideneamino]acetic acid
SMILES	C=CCCCCC(=NCC(=O)O)C=O
Canonical_SMILES	C=CCCCC/C(=NCC(=O)O)/C=O
InChI	1/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2,8H,1,3-7H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-9(8-12)11-7-10(13)14/h2,8H,1,3-7H2,(H,13,14)/b11-9+
AuxInfo	1/1/N:1,2,6,9,10,7,8,3,4,5,11,12,13,14/E:(13,14)/F:1,2,6,9,10,7,8,3,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s3;;s2;s4;s5;s6;s7s9;w4s8;d3;d5;s5;s1;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;1,0,0;4.5,4.3301,0;3.5,4.3301,0;1,5.1962,0;1.5,.866,0;3,3.4641,0;2,5.1962,0;2,1.7321,0;2.5,2.5981,0;3,5.1962,0;5,3.4641,0;.5,6.0622,0;.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.75,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;2,5.6962,0;2,4.6962,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;0,4.3301,0;
Duplicates	ChEBI193802_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193802_p0.sdf