CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50435_p0 (14404)

Formula C₄H₁₂N₂O

MW 104.15

InChIKey BKPWWGCYCSOYNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.7953

PSA 58.28

MR 27.5806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.17164

PM7_Total_Energy_ev -1320.06564

PM7_Electronic_Energy_ev -5726.43472

PM7_Dipole_Debye 1.42577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 1.798

PM7_COSMO_Area_square_ang 157.91

PM7_COSMO_Volue_cubic_ang 146.08

PM7_Electron_Affinity_ev -1.798

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 11.392

PM7_Global_Hardness_ev 5.696

PM7_Global_Softness_ev 0.175561797752809

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.424

PM7_Electrophilicity_ev 1.3337784410112359

OPENEYE_Name ~{N}-(4-aminobutyl)hydroxylamine

SMILES C(CCNO)CN

Canonical_SMILES NCCCCNO

InChI 1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:19nCCCCNNOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/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;-2.25,-.433,0;-2.25,.433,0;3.25,-.433,0;4,.866,0;

Duplicates ChEBI50435_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.sdf

Formula	C₄H₁₂N₂O
MW	104.15
InChIKey	BKPWWGCYCSOYNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.7953
PSA	58.28
MR	27.5806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.17164
PM7_Total_Energy_ev	-1320.06564
PM7_Electronic_Energy_ev	-5726.43472
PM7_Dipole_Debye	1.42577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	1.798
PM7_COSMO_Area_square_ang	157.91
PM7_COSMO_Volue_cubic_ang	146.08
PM7_Electron_Affinity_ev	-1.798
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	11.392
PM7_Global_Hardness_ev	5.696
PM7_Global_Softness_ev	0.175561797752809
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.424
PM7_Electrophilicity_ev	1.3337784410112359
OPENEYE_Name	~{N}-(4-aminobutyl)hydroxylamine
SMILES	C(CCNO)CN
Canonical_SMILES	NCCCCNO
InChI	1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2
InChI_3D	1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:19nCCCCNNOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/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;-2.25,-.433,0;-2.25,.433,0;3.25,-.433,0;4,.866,0;
Duplicates	ChEBI50435_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50435_p0.sdf