CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15830_s0_p0 (5207)

Formula C₉H₁₇NO₃

MW 187.24

InChIKey GUAHPAJOXVYFON-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.6381

PSA 80.39

MR 50.0562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.30256

PM7_Total_Energy_ev -2408.18743

PM7_Electronic_Energy_ev -12960.1272

PM7_Dipole_Debye 4.03496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 243.78

PM7_COSMO_Volue_cubic_ang 247.61

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 10.095

PM7_Global_Hardness_ev 5.0475

PM7_Global_Softness_ev 0.1981178801386825

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.261875

PM7_Electrophilicity_ev 2.229844502228826

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

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)/f/h12H

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:3,8,6,7,4,5,9,1,2,10,11,12,13/E:(12,13)/F:3,8,6,7,4,5,9,1,2,10,11,13,12/rA:30cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6s7;s1s3;s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/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;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-.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;-2.75,-6.4952,0;

Duplicates ChEBI15830_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.sdf

Formula	C₉H₁₇NO₃
MW	187.24
InChIKey	GUAHPAJOXVYFON-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.6381
PSA	80.39
MR	50.0562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.30256
PM7_Total_Energy_ev	-2408.18743
PM7_Electronic_Energy_ev	-12960.1272
PM7_Dipole_Debye	4.03496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	243.78
PM7_COSMO_Volue_cubic_ang	247.61
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	10.095
PM7_Global_Hardness_ev	5.0475
PM7_Global_Softness_ev	0.1981178801386825
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.261875
PM7_Electrophilicity_ev	2.229844502228826
OPENEYE_Name	(8~{R})-8-amino-7-oxo-nonanoic acid
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)/f/h12H
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:3,8,6,7,4,5,9,1,2,10,11,12,13/E:(12,13)/F:3,8,6,7,4,5,9,1,2,10,11,13,12/rA:30cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6s7;s1s3;s9;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/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;1,0,0;-4,-5.1962,0;-2.5,-6.0622,0;-.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;-2.75,-6.4952,0;
Duplicates	ChEBI15830_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15830_s0_p0.sdf