CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17830_s0_p7 (6660)

Formula C₉H₂₀N₂O₂

MW 188.27

InChIKey KCEGBPIYGIWCDH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.6795

PSA 90.96

MR 53.8213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.44613

PM7_Total_Energy_ev -2338.95516

PM7_Electronic_Energy_ev -15081.79787

PM7_Dipole_Debye 5.62992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 1.205

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 249.24

PM7_Electron_Affinity_ev -1.205

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 1.5800869524169183

OPENEYE_Name (7~{R},8~{S})-8-amino-7-azaniumyl-nonanoate

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

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

InChI 1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:33cCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;5.5622,-4.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;5.1962,-3,0;3.3301,-4.2321,0;-.5,.866,0;1,0,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.4462,-4.299,0;4.0801,-2.933,0;4.9462,-2.567,0;5.6962,-3,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;

Duplicates ChEBI17830_s0_p7;ChEBI42085_p7;ChEBI58500_s0_p7;ChEBI149469_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.sdf

Formula	C₉H₂₀N₂O₂
MW	188.27
InChIKey	KCEGBPIYGIWCDH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.6795
PSA	90.96
MR	53.8213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.44613
PM7_Total_Energy_ev	-2338.95516
PM7_Electronic_Energy_ev	-15081.79787
PM7_Dipole_Debye	5.62992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	1.205
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	249.24
PM7_Electron_Affinity_ev	-1.205
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	1.5800869524169183
OPENEYE_Name	(7~{R},8~{S})-8-amino-7-azaniumyl-nonanoate
SMILES	C(=O)(CCCCCC(C(C)N)[NH3+])[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)[NH3+]
InChI	1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:33cCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;5.5622,-4.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;4.6962,-3.866,0;3.8301,-3.366,0;5.1962,-3,0;3.3301,-4.2321,0;-.5,.866,0;1,0,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.4462,-4.299,0;4.0801,-2.933,0;4.9462,-2.567,0;5.6962,-3,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;
Duplicates	ChEBI17830_s0_p7;ChEBI42085_p7;ChEBI58500_s0_p7;ChEBI149469_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p7.sdf