CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197947_m2_s0_p7 (2540855)

Formula C₈H₁₉N₂O₂

MW 175.25

InChIKey NOMXEAUFOLUYSR-DKRLLRBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 6

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 -2.11

logP -1.5649

PSA 81.55

MR 50.3663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.0656

PM7_Total_Energy_ev -2195.8741

PM7_Electronic_Energy_ev -13590.82674

PM7_Dipole_Debye 12.75933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.477

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 210.7

PM7_COSMO_Volue_cubic_ang 231.54

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 12.477

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 7.045250166389351

OPENEYE_Name (3~{R})-3-azaniumyl-6-(ethylammonio)hexanoate

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

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

InChI 1/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1

InChI_3D 1S/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/p+2/t7-/m1/s1

AuxInfo 1/1/N:2,6,4,5,7,3,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s4;s3s5;s8;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;s10;/rC:;-4,-6.9282,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-2.299,-.9821,0;-3.433,-4.9462,0;

Duplicates CHEMBL5197947_m2_s0_p7;CHEMBL5222414_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.sdf

Formula	C₈H₁₉N₂O₂
MW	175.25
InChIKey	NOMXEAUFOLUYSR-DKRLLRBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	6
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	-2.11
logP	-1.5649
PSA	81.55
MR	50.3663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.0656
PM7_Total_Energy_ev	-2195.8741
PM7_Electronic_Energy_ev	-13590.82674
PM7_Dipole_Debye	12.75933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.477
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	210.7
PM7_COSMO_Volue_cubic_ang	231.54
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	12.477
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	7.045250166389351
OPENEYE_Name	(3~{R})-3-azaniumyl-6-(ethylammonio)hexanoate
SMILES	C(=O)(CC(CCC[NH2+]CC)[NH3+])[O-]
Canonical_SMILES	CC[NH2+]CCC[C@H](CC(=O)O)[NH3+]
InChI	1/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1
InChI_3D	1S/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/p+2/t7-/m1/s1
AuxInfo	1/1/N:2,6,4,5,7,3,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s4;s3s5;s8;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;s10;/rC:;-4,-6.9282,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.866,-1.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.567,-5.4462,0;-2.299,-.9821,0;-3.433,-4.9462,0;
Duplicates	CHEMBL5197947_m2_s0_p7;CHEMBL5222414_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p7.sdf