CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21756_p7 (7348)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey OLYPWXRMOFUVGH-QBDRRAKKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -1.955

PSA 81.55

MR 45.5593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.76595

PM7_Total_Energy_ev -2046.22253

PM7_Electronic_Energy_ev -11830.10917

PM7_Dipole_Debye 4.13262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.352

PM7_LUMO_Energy_ev -3.059

PM7_COSMO_Area_square_ang 199.76

PM7_COSMO_Volue_cubic_ang 212.15

PM7_Electron_Affinity_ev 3.059

PM7_Ionization_Energy_ev 13.352

PM7_Energy_Gap_ev 10.293

PM7_Global_Hardness_ev 5.1465

PM7_Global_Softness_ev 0.1943068104537064

PM7_Chemical_Potential_ev -8.2055

PM7_Electronigativity_ev 8.2055

PM7_Back_Donation_Energy_ev -1.286625

PM7_Electrophilicity_ev 6.541361143495579

OPENEYE_Name (2~{S})-6-azaniumyl-2-(methylammonio)hexanoate

SMILES C(=O)(C(CCCC[NH3+])[NH2+]C)[O-]

Canonical_SMILES C[NH2+][C@H](C(=O)O)CCCC[NH3+]

InChI 1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1

InChI_3D 1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+2/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;s9;/rC:;1.2321,-1.866,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;-5.2631,1.884,0;.616,-.933,0;

Duplicates ChEBI21756_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	OLYPWXRMOFUVGH-QBDRRAKKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-1.955
PSA	81.55
MR	45.5593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.76595
PM7_Total_Energy_ev	-2046.22253
PM7_Electronic_Energy_ev	-11830.10917
PM7_Dipole_Debye	4.13262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.352
PM7_LUMO_Energy_ev	-3.059
PM7_COSMO_Area_square_ang	199.76
PM7_COSMO_Volue_cubic_ang	212.15
PM7_Electron_Affinity_ev	3.059
PM7_Ionization_Energy_ev	13.352
PM7_Energy_Gap_ev	10.293
PM7_Global_Hardness_ev	5.1465
PM7_Global_Softness_ev	0.1943068104537064
PM7_Chemical_Potential_ev	-8.2055
PM7_Electronigativity_ev	8.2055
PM7_Back_Donation_Energy_ev	-1.286625
PM7_Electrophilicity_ev	6.541361143495579
OPENEYE_Name	(2~{S})-6-azaniumyl-2-(methylammonio)hexanoate
SMILES	C(=O)(C(CCCC[NH3+])[NH2+]C)[O-]
Canonical_SMILES	C[NH2+][C@H](C(=O)O)CCCC[NH3+]
InChI	1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1
InChI_3D	1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/p+2/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s2s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s8;s9;/rC:;1.2321,-1.866,0;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;-5.2631,1.884,0;.616,-.933,0;
Duplicates	ChEBI21756_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21756_p7.sdf