CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194377_p7 (107626)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey NMDDZEVVQDPECF-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 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -1.5162

PSA 92.58

MR 45.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.77345

PM7_Total_Energy_ev -2045.12311

PM7_Electronic_Energy_ev -10865.35116

PM7_Dipole_Debye 31.61686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.361

PM7_LUMO_Energy_ev -4.321

PM7_COSMO_Area_square_ang 218

PM7_COSMO_Volue_cubic_ang 215.43

PM7_Electron_Affinity_ev 4.321

PM7_Ionization_Energy_ev 11.361

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -7.841

PM7_Electronigativity_ev 7.841

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 8.733136505681818

OPENEYE_Name (2~{S})-2,7-bis(azaniumyl)heptanoate

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

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

InChI 1/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1

InChI_3D 1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(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:;s2;s2;s3;s4;s1s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-5.4462,2.567,0;-5.9462,1.701,0;.116,-1.799,0;.616,-.933,0;-6.1292,2.384,0;.799,-1.616,0;

Duplicates ChEBI194377_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	NMDDZEVVQDPECF-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	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-1.5162
PSA	92.58
MR	45.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.77345
PM7_Total_Energy_ev	-2045.12311
PM7_Electronic_Energy_ev	-10865.35116
PM7_Dipole_Debye	31.61686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.361
PM7_LUMO_Energy_ev	-4.321
PM7_COSMO_Area_square_ang	218
PM7_COSMO_Volue_cubic_ang	215.43
PM7_Electron_Affinity_ev	4.321
PM7_Ionization_Energy_ev	11.361
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-7.841
PM7_Electronigativity_ev	7.841
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	8.733136505681818
OPENEYE_Name	(2~{S})-2,7-bis(azaniumyl)heptanoate
SMILES	C(=O)(C(CCCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1
InChI_3D	1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(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:;s2;s2;s3;s4;s1s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;-5.6962,2.134,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-5.4462,2.567,0;-5.9462,1.701,0;.116,-1.799,0;.616,-.933,0;-6.1292,2.384,0;.799,-1.616,0;
Duplicates	ChEBI194377_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p7.sdf