CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21345_p7 (7312)

Formula C₆H₁₅N₂O

MW 131.2

InChIKey JDAMFKGXSUOWBV-YEJAKVRYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.1714

PSA 70.73

MR 37.8285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.29508

PM7_Total_Energy_ev -1601.48348

PM7_Electronic_Energy_ev -8562.65735

PM7_Dipole_Debye 4.62298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.572

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 175.13

PM7_COSMO_Volue_cubic_ang 182.9

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 14.572

PM7_Energy_Gap_ev 10.526

PM7_Global_Hardness_ev 5.263

PM7_Global_Softness_ev 0.19000570017100513

PM7_Chemical_Potential_ev -9.309

PM7_Electronigativity_ev 9.309

PM7_Back_Donation_Energy_ev -1.31575

PM7_Electrophilicity_ev 8.232707676230287

OPENEYE_Name [(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]ammonium

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

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N)[NH3+])C

InChI 1/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/fC6H15N2O/h7H,8H2/q+1

InChI_3D 1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,8,7,9/F:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI21345_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.sdf

Formula	C₆H₁₅N₂O
MW	131.2
InChIKey	JDAMFKGXSUOWBV-YEJAKVRYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.1714
PSA	70.73
MR	37.8285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.29508
PM7_Total_Energy_ev	-1601.48348
PM7_Electronic_Energy_ev	-8562.65735
PM7_Dipole_Debye	4.62298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.572
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	175.13
PM7_COSMO_Volue_cubic_ang	182.9
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	14.572
PM7_Energy_Gap_ev	10.526
PM7_Global_Hardness_ev	5.263
PM7_Global_Softness_ev	0.19000570017100513
PM7_Chemical_Potential_ev	-9.309
PM7_Electronigativity_ev	9.309
PM7_Back_Donation_Energy_ev	-1.31575
PM7_Electrophilicity_ev	8.232707676230287
OPENEYE_Name	[(1~{S},2~{S})-1-carbamoyl-2-methyl-butyl]ammonium
SMILES	C(=O)(C(C(C)CC)[NH3+])N
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N)[NH3+])C
InChI	1/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/fC6H15N2O/h7H,8H2/q+1
InChI_3D	1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,8,7,9/F:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;-1.366,-.366,0;1,0,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI21345_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21345_p7.sdf