CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188429_s0_p7_t0 (102756)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey HQZQOJTXTXQLPE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.7772

PSA 82.01

MR 60.4539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.62663

PM7_Total_Energy_ev -2679.36

PM7_Electronic_Energy_ev -16229.30908

PM7_Dipole_Debye 8.59164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 268.66

PM7_COSMO_Volue_cubic_ang 279.95

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.922

PM7_Global_Hardness_ev 4.461

PM7_Global_Softness_ev 0.22416498542927596

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.11525

PM7_Electrophilicity_ev 3.043546402151984

OPENEYE_Name (~{E},2~{R})-2-azaniumyl-3-oxo-undec-4-enoate

SMILES C(=CCCCCCC)C(=O)C(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCC/C=C/C(=O)[C@@H]([NH3+])C(=O)O

InChI 1/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)/f/h12H

InChI_3D 1S/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)/p+1/b8-7+/t10-/m1/s1

AuxInfo 1/1/N:5,7,9,10,8,6,2,1,3,11,4,12,13,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6;s7;s8s9;s3s4;s11;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;-6.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.5,.866,0;1.5,2.5981,0;0,3.4641,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;.433,1.4821,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;

Duplicates ChEBI188429_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	HQZQOJTXTXQLPE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.7772
PSA	82.01
MR	60.4539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.62663
PM7_Total_Energy_ev	-2679.36
PM7_Electronic_Energy_ev	-16229.30908
PM7_Dipole_Debye	8.59164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	268.66
PM7_COSMO_Volue_cubic_ang	279.95
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.922
PM7_Global_Hardness_ev	4.461
PM7_Global_Softness_ev	0.22416498542927596
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.11525
PM7_Electrophilicity_ev	3.043546402151984
OPENEYE_Name	(~{E},2~{R})-2-azaniumyl-3-oxo-undec-4-enoate
SMILES	C(=CCCCCCC)C(=O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCC/C=C/C(=O)[C@@H]([NH3+])C(=O)O
InChI	1/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)/f/h12H
InChI_3D	1S/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)/p+1/b8-7+/t10-/m1/s1
AuxInfo	1/1/N:5,7,9,10,8,6,2,1,3,11,4,12,13,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6;s7;s8s9;s3s4;s11;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;-6.5,-.866,0;-1.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.5,.866,0;1.5,2.5981,0;0,3.4641,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;.433,1.4821,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;
Duplicates	ChEBI188429_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p7_t0.sdf