CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188429_s0_p0_t0 (102755)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey HQZQOJTXTXQLPE-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 2.1943

PSA 80.39

MR 59.1962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.25623

PM7_Total_Energy_ev -2680.10633

PM7_Electronic_Energy_ev -16084.34785

PM7_Dipole_Debye 2.83143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.444

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 269.71

PM7_COSMO_Volue_cubic_ang 288.35

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 10.444

PM7_Energy_Gap_ev 10.008

PM7_Global_Hardness_ev 5.004

PM7_Global_Softness_ev 0.19984012789768185

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.251

PM7_Electrophilicity_ev 2.956994404476419

OPENEYE_Name (~{E},2~{R})-2-amino-3-oxo-undec-4-enoic acid

SMILES C(=CCCCCCC)C(=O)C(C(=O)O)N

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

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/h14H

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)/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:5,7,9,10,8,6,2,1,3,11,4,12,13,15,14/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.299,1.9821,0;-.866,2.7321,0;.25,3.8971,0;

Duplicates ChEBI188429_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	HQZQOJTXTXQLPE-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	2.1943
PSA	80.39
MR	59.1962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.25623
PM7_Total_Energy_ev	-2680.10633
PM7_Electronic_Energy_ev	-16084.34785
PM7_Dipole_Debye	2.83143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.444
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	269.71
PM7_COSMO_Volue_cubic_ang	288.35
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	10.444
PM7_Energy_Gap_ev	10.008
PM7_Global_Hardness_ev	5.004
PM7_Global_Softness_ev	0.19984012789768185
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.251
PM7_Electrophilicity_ev	2.956994404476419
OPENEYE_Name	(~{E},2~{R})-2-amino-3-oxo-undec-4-enoic acid
SMILES	C(=CCCCCCC)C(=O)C(C(=O)O)N
Canonical_SMILES	CCCCCC/C=C/C(=O)[C@H](C(=O)O)N
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/h14H
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)/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:5,7,9,10,8,6,2,1,3,11,4,12,13,15,14/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.299,1.9821,0;-.866,2.7321,0;.25,3.8971,0;
Duplicates	ChEBI188429_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188429_s0_p0_t0.sdf