CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4762_m1_s0_p7 (1935)

Formula C₆H₁₃F₂N₂O₂

MW 183.18

InChIKey VLCYCQAOQCDTCN-XVLSEVGPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

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 -2.63

logP -1.6611

PSA 92.58

MR 40.798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.08092

PM7_Total_Energy_ev -2799.95635

PM7_Electronic_Energy_ev -14622.90919

PM7_Dipole_Debye 11.04796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.06

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 186.89

PM7_COSMO_Volue_cubic_ang 202.13

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 14.06

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -8.8875

PM7_Electronigativity_ev 8.8875

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 7.635346181730305

OPENEYE_Name (2~{S})-2,5-bis(azaniumyl)-2-(difluoromethyl)pentanoate

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

Canonical_SMILES [NH3+]CCC[C@](C(=O)O)(C(F)F)[NH3+]

InChI 1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/p+1/fC6H13F2N2O2/h9-10H/q+1

InChI_3D 1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/p+2/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,11,12,7,8,9,10/E:(7,8)(11,12)/F:m/E:m/rA:25cCCCCCCN+N+OO-FFHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s6;d1;s1;s5;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-1.366,-.366,0;-2.7321,-.7321,0;.366,-1.366,0;-.5,-.866,0;-3.2321,-1.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;1.2321,-1.866,0;-1.9821,.567,0;-2.6651,.384,0;-1.616,-.799,0;-1.116,.067,0;-3.1651,-.4821,0;-2.299,-.9821,0;.616,-.933,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.4821,-2.0311,0;-1.25,-2.1651,0;

Duplicates ChEBI4762_m1_s0_p7;ChEBI41948_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.sdf

Formula	C₆H₁₃F₂N₂O₂
MW	183.18
InChIKey	VLCYCQAOQCDTCN-XVLSEVGPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
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	-2.63
logP	-1.6611
PSA	92.58
MR	40.798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.08092
PM7_Total_Energy_ev	-2799.95635
PM7_Electronic_Energy_ev	-14622.90919
PM7_Dipole_Debye	11.04796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.06
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	186.89
PM7_COSMO_Volue_cubic_ang	202.13
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	14.06
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-8.8875
PM7_Electronigativity_ev	8.8875
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	7.635346181730305
OPENEYE_Name	(2~{S})-2,5-bis(azaniumyl)-2-(difluoromethyl)pentanoate
SMILES	C(=O)(C(CCC[NH3+])(C(F)F)[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[C@](C(=O)O)(C(F)F)[NH3+]
InChI	1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/p+1/fC6H13F2N2O2/h9-10H/q+1
InChI_3D	1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/p+2/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,11,12,7,8,9,10/E:(7,8)(11,12)/F:m/E:m/rA:25cCCCCCCN+N+OO-FFHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4;s6;d1;s1;s5;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-1.366,-.366,0;-2.7321,-.7321,0;.366,-1.366,0;-.5,-.866,0;-3.2321,-1.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;1.2321,-1.866,0;-1.9821,.567,0;-2.6651,.384,0;-1.616,-.799,0;-1.116,.067,0;-3.1651,-.4821,0;-2.299,-.9821,0;.616,-.933,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.4821,-2.0311,0;-1.25,-2.1651,0;
Duplicates	ChEBI4762_m1_s0_p7;ChEBI41948_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4762_m1_s0_p7.sdf