CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04383_p7 (4697)

Formula C₅H₁₄NO

MW 104.17

InChIKey NWYYWIJOWOLJNR-NUOKXDMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 -0.16

logP -0.7548

PSA 47.87

MR 31.2759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.70486

PM7_Total_Energy_ev -1278.61258

PM7_Electronic_Energy_ev -6227.17215

PM7_Dipole_Debye 3.23218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.456

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 153.31

PM7_COSMO_Volue_cubic_ang 151.47

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 15.456

PM7_Energy_Gap_ev 11.792

PM7_Global_Hardness_ev 5.896

PM7_Global_Softness_ev 0.16960651289009498

PM7_Chemical_Potential_ev -9.56

PM7_Electronigativity_ev 9.56

PM7_Back_Donation_Energy_ev -1.474

PM7_Electrophilicity_ev 7.750474898236092

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-methyl-propyl]ammonium

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

Canonical_SMILES OC[C@H](C(C)C)[NH3+]

InChI 1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/p+1/fC5H14NO/h6H/q+1

InChI_3D 1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)/F:m/E:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s6;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-1.5,2,0;-.5,2,0;-3.25,.567,0;-1,2.5,0;

Duplicates DB04383_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.sdf

Formula	C₅H₁₄NO
MW	104.17
InChIKey	NWYYWIJOWOLJNR-NUOKXDMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	-0.16
logP	-0.7548
PSA	47.87
MR	31.2759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.70486
PM7_Total_Energy_ev	-1278.61258
PM7_Electronic_Energy_ev	-6227.17215
PM7_Dipole_Debye	3.23218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.456
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	153.31
PM7_COSMO_Volue_cubic_ang	151.47
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	15.456
PM7_Energy_Gap_ev	11.792
PM7_Global_Hardness_ev	5.896
PM7_Global_Softness_ev	0.16960651289009498
PM7_Chemical_Potential_ev	-9.56
PM7_Electronigativity_ev	9.56
PM7_Back_Donation_Energy_ev	-1.474
PM7_Electrophilicity_ev	7.750474898236092
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-methyl-propyl]ammonium
SMILES	CC(C)C(CO)[NH3+]
Canonical_SMILES	OC[C@H](C(C)C)[NH3+]
InChI	1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/p+1/fC5H14NO/h6H/q+1
InChI_3D	1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)/F:m/E:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s5;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s6;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-1,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-1.5,2,0;-.5,2,0;-3.25,.567,0;-1,2.5,0;
Duplicates	DB04383_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04383_p7.sdf