CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41030_p0 (12975)

Formula C₇H₁₆N₂O₂

MW 160.22

InChIKey PJDINCOFOROBQW-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 5

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 -2.88

logP 1.318

PSA 89.34

MR 42.9496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.1053

PM7_Total_Energy_ev -2039.59567

PM7_Electronic_Energy_ev -10754.89976

PM7_Dipole_Debye 2.25067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 215.28

PM7_COSMO_Volue_cubic_ang 215.2

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 10.092

PM7_Global_Hardness_ev 5.046

PM7_Global_Softness_ev 0.19817677368212447

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.2615

PM7_Electrophilicity_ev 1.974563614744352

OPENEYE_Name (3~{S})-3,7-diaminoheptanoic acid

SMILES C(=O)(CC(CCCCN)N)O

Canonical_SMILES NCCCC[C@@H](CC(=O)O)N

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

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

AuxInfo 1/1/N:3,4,5,6,2,7,1,8,9,10,11/E:(10,11)/F:3,4,5,6,2,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;-3.25,-6.4952,0;-4,-6.0622,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates ChEBI41030_p0;ChEBI181201_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.sdf

Formula	C₇H₁₆N₂O₂
MW	160.22
InChIKey	PJDINCOFOROBQW-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	5
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	-2.88
logP	1.318
PSA	89.34
MR	42.9496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.1053
PM7_Total_Energy_ev	-2039.59567
PM7_Electronic_Energy_ev	-10754.89976
PM7_Dipole_Debye	2.25067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	215.28
PM7_COSMO_Volue_cubic_ang	215.2
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	10.092
PM7_Global_Hardness_ev	5.046
PM7_Global_Softness_ev	0.19817677368212447
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.2615
PM7_Electrophilicity_ev	1.974563614744352
OPENEYE_Name	(3~{S})-3,7-diaminoheptanoic acid
SMILES	C(=O)(CC(CCCCN)N)O
Canonical_SMILES	NCCCC[C@@H](CC(=O)O)N
InChI	1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,2,7,1,8,9,10,11/E:(10,11)/F:3,4,5,6,2,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;-3.25,-6.4952,0;-4,-6.0622,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	ChEBI41030_p0;ChEBI181201_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p0.sdf