CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180907_s0_p7 (96689)

Formula C₄H₁₄N₂O

MW 106.17

InChIKey HXMVNCMPQGPRLN-RWKZPVQTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP -2.7788

PSA 75.51

MR 30.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 319.2299

PM7_Total_Energy_ev -1331.76958

PM7_Electronic_Energy_ev -6286.82324

PM7_Dipole_Debye 7.71406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.517

PM7_LUMO_Energy_ev -7.301

PM7_COSMO_Area_square_ang 159.56

PM7_COSMO_Volue_cubic_ang 149.8

PM7_Electron_Affinity_ev 7.301

PM7_Ionization_Energy_ev 18.517

PM7_Energy_Gap_ev 11.216

PM7_Global_Hardness_ev 5.608

PM7_Global_Softness_ev 0.1783166904422254

PM7_Chemical_Potential_ev -12.909

PM7_Electronigativity_ev 12.909

PM7_Back_Donation_Energy_ev -1.402

PM7_Electrophilicity_ev 14.857550017831668

OPENEYE_Name [(2~{S})-4-azaniumyl-2-hydroxy-butyl]ammonium

SMILES C(C[NH3+])C(C[NH3+])O

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

InChI 1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2/fC4H14N2O/h5-6H/q+2

InChI_3D 1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2/t4-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:21cCCCCN+N+OHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s5;s6;/rC:;1,0,0;-2,0,0;-1,0,0;1,-1,0;-2,1,0;-1,-1,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-2.5,0,0;-2,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2.5,1,0;-1.5,1,0;-.567,-1.25,0;1,-1.5,0;-2,1.5,0;

Duplicates ChEBI180907_s0_p7;ChEBI180908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.sdf

Formula	C₄H₁₄N₂O
MW	106.17
InChIKey	HXMVNCMPQGPRLN-RWKZPVQTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	-2.7788
PSA	75.51
MR	30.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	319.2299
PM7_Total_Energy_ev	-1331.76958
PM7_Electronic_Energy_ev	-6286.82324
PM7_Dipole_Debye	7.71406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.517
PM7_LUMO_Energy_ev	-7.301
PM7_COSMO_Area_square_ang	159.56
PM7_COSMO_Volue_cubic_ang	149.8
PM7_Electron_Affinity_ev	7.301
PM7_Ionization_Energy_ev	18.517
PM7_Energy_Gap_ev	11.216
PM7_Global_Hardness_ev	5.608
PM7_Global_Softness_ev	0.1783166904422254
PM7_Chemical_Potential_ev	-12.909
PM7_Electronigativity_ev	12.909
PM7_Back_Donation_Energy_ev	-1.402
PM7_Electrophilicity_ev	14.857550017831668
OPENEYE_Name	[(2~{S})-4-azaniumyl-2-hydroxy-butyl]ammonium
SMILES	C(C[NH3+])C(C[NH3+])O
Canonical_SMILES	[NH3+]CC[C@@H](C[NH3+])O
InChI	1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2/fC4H14N2O/h5-6H/q+2
InChI_3D	1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2/t4-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:21cCCCCN+N+OHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s5;s6;/rC:;1,0,0;-2,0,0;-1,0,0;1,-1,0;-2,1,0;-1,-1,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-2.5,0,0;-2,-.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-2.5,1,0;-1.5,1,0;-.567,-1.25,0;1,-1.5,0;-2,1.5,0;
Duplicates	ChEBI180907_s0_p7;ChEBI180908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p7.sdf