CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12266_s0_p7 (4843)

Formula C₉H₁₇NO₃

MW 187.24

InChIKey GUAHPAJOXVYFON-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 5

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 0.85

logP 0.221

PSA 82.01

MR 51.3139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.46222

PM7_Total_Energy_ev -2407.48869

PM7_Electronic_Energy_ev -14809.15711

PM7_Dipole_Debye 7.16607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 209.33

PM7_COSMO_Volue_cubic_ang 237.61

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.2477504452855395

OPENEYE_Name (8~{R})-8-azaniumyl-7-oxo-nonanoate

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

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

InChI 1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/f/h10H

InChI_3D 1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p+1/t7-/m1/s1

AuxInfo 1/1/N:3,8,6,7,4,5,9,1,2,10,12,11,13/E:(12,13)/F:m/E:m/rA:30cCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6s7;s1s3;s9;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-3,-5.1962,0;.366,1.366,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-1.366,.366,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.75,1.299,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;

Duplicates ChEBI12266_s0_p7;ChEBI15830_s0_p7;ChEBI57532_s0;ChEBI149468

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.sdf

Formula	C₉H₁₇NO₃
MW	187.24
InChIKey	GUAHPAJOXVYFON-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	5
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	0.85
logP	0.221
PSA	82.01
MR	51.3139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.46222
PM7_Total_Energy_ev	-2407.48869
PM7_Electronic_Energy_ev	-14809.15711
PM7_Dipole_Debye	7.16607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	209.33
PM7_COSMO_Volue_cubic_ang	237.61
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.2477504452855395
OPENEYE_Name	(8~{R})-8-azaniumyl-7-oxo-nonanoate
SMILES	C(=O)(CCCCCC(=O)[O-])C(C)[NH3+]
Canonical_SMILES	OC(=O)CCCCCC(=O)[C@H]([NH3+])C
InChI	1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/f/h10H
InChI_3D	1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p+1/t7-/m1/s1
AuxInfo	1/1/N:3,8,6,7,4,5,9,1,2,10,12,11,13/E:(12,13)/F:m/E:m/rA:30cCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6s7;s1s3;s9;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-3,-5.1962,0;.366,1.366,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-1.366,.366,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.75,1.299,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;
Duplicates	ChEBI12266_s0_p7;ChEBI15830_s0_p7;ChEBI57532_s0;ChEBI149468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p7.sdf