CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02847_p7 (3119)

Formula C₅H₁₄NO₂

MW 120.17

InChIKey CNLUNMTZBAHKFI-UWJSIFOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -1.6399

PSA 68.1

MR 32.4757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.27312

PM7_Total_Energy_ev -1573.60848

PM7_Electronic_Energy_ev -7861.85439

PM7_Dipole_Debye 10.85905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.376

PM7_LUMO_Energy_ev -4.254

PM7_COSMO_Area_square_ang 160.15

PM7_COSMO_Volue_cubic_ang 164.42

PM7_Electron_Affinity_ev 4.254

PM7_Ionization_Energy_ev 14.376

PM7_Energy_Gap_ev 10.122

PM7_Global_Hardness_ev 5.061

PM7_Global_Softness_ev 0.19758940920766646

PM7_Chemical_Potential_ev -9.315

PM7_Electronigativity_ev 9.315

PM7_Back_Donation_Energy_ev -1.26525

PM7_Electrophilicity_ev 8.572339952578542

OPENEYE_Name [(2~{S},3~{R})-2,3-dihydroxy-2-methyl-butyl]ammonium

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

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

InChI 1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/p+1/fC5H14NO2/h6H/q+1

InChI_3D 1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCN+OOHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s6;s6;s7;s8;s6;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3,-.5,0;3,.5,0;1,-.5,0;4,-.5,0;4,.5,0;.567,1.25,0;2.433,1.25,0;4.5,0,0;

Duplicates DB02847_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.sdf

Formula	C₅H₁₄NO₂
MW	120.17
InChIKey	CNLUNMTZBAHKFI-UWJSIFOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-1.6399
PSA	68.1
MR	32.4757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.27312
PM7_Total_Energy_ev	-1573.60848
PM7_Electronic_Energy_ev	-7861.85439
PM7_Dipole_Debye	10.85905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.376
PM7_LUMO_Energy_ev	-4.254
PM7_COSMO_Area_square_ang	160.15
PM7_COSMO_Volue_cubic_ang	164.42
PM7_Electron_Affinity_ev	4.254
PM7_Ionization_Energy_ev	14.376
PM7_Energy_Gap_ev	10.122
PM7_Global_Hardness_ev	5.061
PM7_Global_Softness_ev	0.19758940920766646
PM7_Chemical_Potential_ev	-9.315
PM7_Electronigativity_ev	9.315
PM7_Back_Donation_Energy_ev	-1.26525
PM7_Electrophilicity_ev	8.572339952578542
OPENEYE_Name	[(2~{S},3~{R})-2,3-dihydroxy-2-methyl-butyl]ammonium
SMILES	CC(C(C)(C[NH3+])O)O
Canonical_SMILES	C[C@@]([C@H](O)C)(C[NH3+])O
InChI	1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/p+1/fC5H14NO2/h6H/q+1
InChI_3D	1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:22cCCCCCN+OOHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s6;s6;s7;s8;s6;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;3,-.5,0;3,.5,0;1,-.5,0;4,-.5,0;4,.5,0;.567,1.25,0;2.433,1.25,0;4.5,0,0;
Duplicates	DB02847_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02847_p7.sdf