CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12266_s0_p0 (4842)

Formula C₉H₁₆NO₃

MW 186.23

InChIKey GUAHPAJOXVYFON-AZGQXFMQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.6381

PSA 80.39

MR 50.0562

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.07702

PM7_Total_Energy_ev -2396.06625

PM7_Electronic_Energy_ev -12704.11058

PM7_Dipole_Debye 23.23446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.394

PM7_LUMO_Energy_ev 2.23

PM7_COSMO_Area_square_ang 241.41

PM7_COSMO_Volue_cubic_ang 245.03

PM7_Electron_Affinity_ev -2.23

PM7_Ionization_Energy_ev 4.394

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -1.082

PM7_Electronigativity_ev 1.082

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 0.17673973429951692

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

SMILES C(=O)(CCCCCC(=O)[O-])C(C)N

Canonical_SMILES OC(=O)CCCCCC(=O)[C@H](N)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)/p-1/fC9H16NO3/q-1

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)/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:29cCCCCCCCCCNO-OOHHHHHHHHHHHHHHHH/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;/rC:;-3,-5.1962,0;-1,1.7321,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;.366,1.366,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.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;-.933,.616,0;.799,1.116,0;.366,1.866,0;

Duplicates ChEBI12266_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.sdf

Formula	C₉H₁₆NO₃
MW	186.23
InChIKey	GUAHPAJOXVYFON-AZGQXFMQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.6381
PSA	80.39
MR	50.0562
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.07702
PM7_Total_Energy_ev	-2396.06625
PM7_Electronic_Energy_ev	-12704.11058
PM7_Dipole_Debye	23.23446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.394
PM7_LUMO_Energy_ev	2.23
PM7_COSMO_Area_square_ang	241.41
PM7_COSMO_Volue_cubic_ang	245.03
PM7_Electron_Affinity_ev	-2.23
PM7_Ionization_Energy_ev	4.394
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-1.082
PM7_Electronigativity_ev	1.082
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	0.17673973429951692
OPENEYE_Name	(8~{R})-8-amino-7-oxo-nonanoate
SMILES	C(=O)(CCCCCC(=O)[O-])C(C)N
Canonical_SMILES	OC(=O)CCCCCC(=O)[C@H](N)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)/p-1/fC9H16NO3/q-1
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)/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:29cCCCCCCCCCNO-OOHHHHHHHHHHHHHHHH/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;/rC:;-3,-5.1962,0;-1,1.7321,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;.366,1.366,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.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;-.933,.616,0;.799,1.116,0;.366,1.866,0;
Duplicates	ChEBI12266_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12266_s0_p0.sdf