CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50435_p7 (14405)

Formula C₄H₁₂N₂O

MW 104.15

InChIKey LJKLDTAFFYGHKF-GTHULHMXNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.6218

PSA 59.9

MR 28.8383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.59048

PM7_Total_Energy_ev -1317.13965

PM7_Electronic_Energy_ev -6149.14854

PM7_Dipole_Debye 8.05395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.008

PM7_LUMO_Energy_ev 1.481

PM7_COSMO_Area_square_ang 143.99

PM7_COSMO_Volue_cubic_ang 140.84

PM7_Electron_Affinity_ev -1.481

PM7_Ionization_Energy_ev 6.008

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -2.2635

PM7_Electronigativity_ev 2.2635

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 0.6841276872746695

OPENEYE_Name 4-(oxidoamino)butylammonium

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

Canonical_SMILES ONCCCC[NH3+]

InChI 1/C4H11N2O/c5-3-1-2-4-6-7/h6H,1-5H2/q-1/p+1/fC4H12N2O/h5H/q

InChI_3D 1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/CRV:7-1/rA:19nCCCCN+NO-HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;3.5,.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,.5,0;-2,-.5,0;3.25,-.433,0;-2.5,0,0;

Duplicates ChEBI50435_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.sdf

Formula	C₄H₁₂N₂O
MW	104.15
InChIKey	LJKLDTAFFYGHKF-GTHULHMXNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.6218
PSA	59.9
MR	28.8383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.59048
PM7_Total_Energy_ev	-1317.13965
PM7_Electronic_Energy_ev	-6149.14854
PM7_Dipole_Debye	8.05395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.008
PM7_LUMO_Energy_ev	1.481
PM7_COSMO_Area_square_ang	143.99
PM7_COSMO_Volue_cubic_ang	140.84
PM7_Electron_Affinity_ev	-1.481
PM7_Ionization_Energy_ev	6.008
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-2.2635
PM7_Electronigativity_ev	2.2635
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	0.6841276872746695
OPENEYE_Name	4-(oxidoamino)butylammonium
SMILES	C(CCN[O-])C[NH3+]
Canonical_SMILES	ONCCCC[NH3+]
InChI	1/C4H11N2O/c5-3-1-2-4-6-7/h6H,1-5H2/q-1/p+1/fC4H12N2O/h5H/q
InChI_3D	1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/CRV:7-1/rA:19nCCCCN+NO-HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;3.5,.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,.5,0;-2,-.5,0;3.25,-.433,0;-2.5,0,0;
Duplicates	ChEBI50435_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p7.sdf