CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13812_m1_p7 (11607)

Formula C₄H₁₂NO

MW 90.14

InChIKey CBTVGIZVANVGBH-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 2

Unbranched_Chain 2

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 -0.52

logP -1.0008

PSA 47.87

MR 26.5069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.68071

PM7_Total_Energy_ev -1128.46725

PM7_Electronic_Energy_ev -5038.86134

PM7_Dipole_Debye 7.58673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.734

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 137.33

PM7_COSMO_Volue_cubic_ang 133.27

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 14.734

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -9.349

PM7_Electronigativity_ev 9.349

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 8.11548755803157

OPENEYE_Name (2-hydroxy-1,1-dimethyl-ethyl)ammonium

SMILES CC(C)(CO)[NH3+]

Canonical_SMILES OCC([NH3+])(C)C

InChI 1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,1.5,0;1,.5,0;-.5,2,0;0,2.5,0;2.25,1.433,0;.5,2,0;

Duplicates DB13812_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	CBTVGIZVANVGBH-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	2
Unbranched_Chain	2
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	-0.52
logP	-1.0008
PSA	47.87
MR	26.5069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.68071
PM7_Total_Energy_ev	-1128.46725
PM7_Electronic_Energy_ev	-5038.86134
PM7_Dipole_Debye	7.58673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.734
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	137.33
PM7_COSMO_Volue_cubic_ang	133.27
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	14.734
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-9.349
PM7_Electronigativity_ev	9.349
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	8.11548755803157
OPENEYE_Name	(2-hydroxy-1,1-dimethyl-ethyl)ammonium
SMILES	CC(C)(CO)[NH3+]
Canonical_SMILES	OCC([NH3+])(C)C
InChI	1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:18nCCCCN+OHHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,1.5,0;1,.5,0;-.5,2,0;0,2.5,0;2.25,1.433,0;.5,2,0;
Duplicates	DB13812_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p7.sdf