CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01949_p0 (2189)

Formula C₇H₁₆N₂O

MW 144.22

InChIKey BPKJNEIOHOEWLO-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.197

PSA 55.12

MR 41.2121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.375

PM7_Total_Energy_ev -1744.3354

PM7_Electronic_Energy_ev -9866.54349

PM7_Dipole_Debye 3.8672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 190.11

PM7_COSMO_Volue_cubic_ang 204.54

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 10.814

PM7_Global_Hardness_ev 5.407

PM7_Global_Softness_ev 0.184945441094877

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.35175

PM7_Electrophilicity_ev 1.6757951729239875

OPENEYE_Name (2~{S})-2-amino-~{N},3,3-trimethyl-butanamide

SMILES C(=O)(C(C(C)(C)C)N)NC

Canonical_SMILES CNC(=O)[C@H](C(C)(C)C)N

InChI 1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:26cCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;s6;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s8;s8;s9;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;

Duplicates DB01949_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.sdf

Formula	C₇H₁₆N₂O
MW	144.22
InChIKey	BPKJNEIOHOEWLO-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.197
PSA	55.12
MR	41.2121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.375
PM7_Total_Energy_ev	-1744.3354
PM7_Electronic_Energy_ev	-9866.54349
PM7_Dipole_Debye	3.8672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	190.11
PM7_COSMO_Volue_cubic_ang	204.54
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	10.814
PM7_Global_Hardness_ev	5.407
PM7_Global_Softness_ev	0.184945441094877
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.35175
PM7_Electrophilicity_ev	1.6757951729239875
OPENEYE_Name	(2~{S})-2-amino-~{N},3,3-trimethyl-butanamide
SMILES	C(=O)(C(C(C)(C)C)N)NC
Canonical_SMILES	CNC(=O)[C@H](C(C)(C)C)N
InChI	1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:26cCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;s6;s1s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s8;s8;s9;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;
Duplicates	DB01949_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01949_p0.sdf