CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194030_p7 (107364)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey JSJYNNKQRRXXKP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 0.0853

PSA 70.98

MR 54.3137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.88042

PM7_Total_Energy_ev -2500.52157

PM7_Electronic_Energy_ev -13964.47739

PM7_Dipole_Debye 9.41167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -2.508

PM7_COSMO_Area_square_ang 250.31

PM7_COSMO_Volue_cubic_ang 257.26

PM7_Electron_Affinity_ev 2.508

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -6.034

PM7_Electronigativity_ev 6.034

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 5.162954622802042

OPENEYE_Name 2-[1-(2-oxoethenylidene)hexylammonio]acetate

SMILES C(=C=O)=C(CCCCC)[NH2+]CC(=O)[O-]

Canonical_SMILES CCCCCC(=C=C=O)[NH2+]CC(=O)O

InChI 1/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/f/h11H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/p+1

AuxInfo 1/1/N:5,8,10,9,6,1,2,7,3,4,11,12,13,14/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/rB:d1;d1;;;s3;s4;s5;s6;s8s9;s3s7;d2;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;-2.5,2.5981,0;1.9641,-2.866,0;-1.5,-.866,0;-2,1.7321,0;1.0981,-2.366,0;-.634,-1.366,0;.2321,-1.866,0;-1.5,.866,0;2,0,0;-2,3.4641,0;-3.5,2.5981,0;2.2141,-2.433,0;1.7141,-3.299,0;2.3971,-3.116,0;-1.75,-1.299,0;-1.933,-.616,0;-1.567,1.9821,0;-2.433,1.4821,0;.8481,-2.799,0;1.3481,-1.933,0;-.384,-.933,0;-.884,-1.799,0;-.0179,-2.299,0;.4821,-1.433,0;-1.933,.616,0;-1.067,1.116,0;

Duplicates ChEBI194030_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	JSJYNNKQRRXXKP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	0.0853
PSA	70.98
MR	54.3137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.88042
PM7_Total_Energy_ev	-2500.52157
PM7_Electronic_Energy_ev	-13964.47739
PM7_Dipole_Debye	9.41167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-2.508
PM7_COSMO_Area_square_ang	250.31
PM7_COSMO_Volue_cubic_ang	257.26
PM7_Electron_Affinity_ev	2.508
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-6.034
PM7_Electronigativity_ev	6.034
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	5.162954622802042
OPENEYE_Name	2-[1-(2-oxoethenylidene)hexylammonio]acetate
SMILES	C(=C=O)=C(CCCCC)[NH2+]CC(=O)[O-]
Canonical_SMILES	CCCCCC(=C=C=O)[NH2+]CC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)/p+1
AuxInfo	1/1/N:5,8,10,9,6,1,2,7,3,4,11,12,13,14/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHH/rB:d1;d1;;;s3;s4;s5;s6;s8s9;s3s7;d2;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;1,0,0;-1,0,0;-2.5,2.5981,0;1.9641,-2.866,0;-1.5,-.866,0;-2,1.7321,0;1.0981,-2.366,0;-.634,-1.366,0;.2321,-1.866,0;-1.5,.866,0;2,0,0;-2,3.4641,0;-3.5,2.5981,0;2.2141,-2.433,0;1.7141,-3.299,0;2.3971,-3.116,0;-1.75,-1.299,0;-1.933,-.616,0;-1.567,1.9821,0;-2.433,1.4821,0;.8481,-2.799,0;1.3481,-1.933,0;-.384,-.933,0;-.884,-1.799,0;-.0179,-2.299,0;.4821,-1.433,0;-1.933,.616,0;-1.067,1.116,0;
Duplicates	ChEBI194030_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194030_p7.sdf