CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180909 (96690)

Formula C₄H₁₃N₂O

MW 105.16

InChIKey BKPWWGCYCSOYNQ-QHGDVXQSNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.6218

PSA 59.9

MR 28.8383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.2821

PM7_Total_Energy_ev -1326.86688

PM7_Electronic_Energy_ev -5926.1339

PM7_Dipole_Debye 15.29062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.573

PM7_LUMO_Energy_ev -4.135

PM7_COSMO_Area_square_ang 160.63

PM7_COSMO_Volue_cubic_ang 148.41

PM7_Electron_Affinity_ev 4.135

PM7_Ionization_Energy_ev 12.573

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -8.354

PM7_Electronigativity_ev 8.354

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 8.27083621711306

OPENEYE_Name 4-(hydroxyamino)butylammonium

SMILES C(CC[NH3+])CNO

Canonical_SMILES ONCCCC[NH3+]

InChI 1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1/fC4H13N2O/h5H/q+1

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

AuxInfo 1/1/N:2,1,4,3,6,5,7/F:m/rA:20nCCCCNN+OHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.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;3,.5,0;3.5,0,0;3,-.5,0;-3,-.866,0;

Duplicates ChEBI180909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.sdf

Formula	C₄H₁₃N₂O
MW	105.16
InChIKey	BKPWWGCYCSOYNQ-QHGDVXQSNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.6218
PSA	59.9
MR	28.8383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.2821
PM7_Total_Energy_ev	-1326.86688
PM7_Electronic_Energy_ev	-5926.1339
PM7_Dipole_Debye	15.29062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.573
PM7_LUMO_Energy_ev	-4.135
PM7_COSMO_Area_square_ang	160.63
PM7_COSMO_Volue_cubic_ang	148.41
PM7_Electron_Affinity_ev	4.135
PM7_Ionization_Energy_ev	12.573
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-8.354
PM7_Electronigativity_ev	8.354
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	8.27083621711306
OPENEYE_Name	4-(hydroxyamino)butylammonium
SMILES	C(CC[NH3+])CNO
Canonical_SMILES	ONCCCC[NH3+]
InChI	1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1/fC4H13N2O/h5H/q+1
InChI_3D	1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1
AuxInfo	1/1/N:2,1,4,3,6,5,7/F:m/rA:20nCCCCNN+OHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.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;3,.5,0;3.5,0,0;3,-.5,0;-3,-.866,0;
Duplicates	ChEBI180909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180909.sdf