CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194377_p0 (107625)

Formula C₇H₁₆N₂O₂

MW 160.22

InChIKey NMDDZEVVQDPECF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 1.318

PSA 89.34

MR 42.9496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91376

PM7_Total_Energy_ev -2039.64115

PM7_Electronic_Energy_ev -10606.05608

PM7_Dipole_Debye 1.94992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev 0.353

PM7_COSMO_Area_square_ang 216.61

PM7_COSMO_Volue_cubic_ang 216.17

PM7_Electron_Affinity_ev -0.353

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 2.174884118465514

OPENEYE_Name (2~{S})-2,7-diaminoheptanoic acid

SMILES C(=O)(C(CCCCCN)N)O

Canonical_SMILES NCCCCC[C@@H](C(=O)O)N

InChI 1/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/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;s11;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-.5,-.866,0;-3.5,-6.0622,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.933,-.616,0;-3.25,-6.4952,0;-4,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI194377_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.sdf

Formula	C₇H₁₆N₂O₂
MW	160.22
InChIKey	NMDDZEVVQDPECF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	1.318
PSA	89.34
MR	42.9496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91376
PM7_Total_Energy_ev	-2039.64115
PM7_Electronic_Energy_ev	-10606.05608
PM7_Dipole_Debye	1.94992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	0.353
PM7_COSMO_Area_square_ang	216.61
PM7_COSMO_Volue_cubic_ang	216.17
PM7_Electron_Affinity_ev	-0.353
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	2.174884118465514
OPENEYE_Name	(2~{S})-2,7-diaminoheptanoic acid
SMILES	C(=O)(C(CCCCCN)N)O
Canonical_SMILES	NCCCCC[C@@H](C(=O)O)N
InChI	1/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/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;s11;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-.5,-.866,0;-3.5,-6.0622,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.933,-.616,0;-3.25,-6.4952,0;-4,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI194377_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194377_p0.sdf