CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02541 (2817)

Formula C₄H₁₂NO

MW 90.14

InChIKey BLFRQYKZFKYQLO-SUZLEYFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP -0.9992

PSA 47.87

MR 26.4689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.53209

PM7_Total_Energy_ev -1128.21924

PM7_Electronic_Energy_ev -4740.56733

PM7_Dipole_Debye 13.43876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.399

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 145.12

PM7_COSMO_Volue_cubic_ang 130.99

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 13.399

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -8.795

PM7_Electronigativity_ev 8.795

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 8.40052400086881

OPENEYE_Name 4-hydroxybutylammonium

SMILES C(CCO)C[NH3+]

Canonical_SMILES OCCCC[NH3+]

InChI 1/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;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;-2.5,0,0;3.25,.433,0;

Duplicates DB02541

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	BLFRQYKZFKYQLO-SUZLEYFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	-0.9992
PSA	47.87
MR	26.4689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.53209
PM7_Total_Energy_ev	-1128.21924
PM7_Electronic_Energy_ev	-4740.56733
PM7_Dipole_Debye	13.43876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.399
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	145.12
PM7_COSMO_Volue_cubic_ang	130.99
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	13.399
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-8.795
PM7_Electronigativity_ev	8.795
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	8.40052400086881
OPENEYE_Name	4-hydroxybutylammonium
SMILES	C(CCO)C[NH3+]
Canonical_SMILES	OCCCC[NH3+]
InChI	1/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;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;-2.5,0,0;3.25,.433,0;
Duplicates	DB02541
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02541.sdf