CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21349_p7 (7316)

Formula C₆H₁₅N₂O

MW 131.2

InChIKey FORGMRSGVSYZQR-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 1

Chiral_Centers 1

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 82.52997

PM7_Total_Energy_ev -1601.51552

PM7_Electronic_Energy_ev -8477.2222

PM7_Dipole_Debye 6.66204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.574

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 179.39

PM7_COSMO_Volue_cubic_ang 183.56

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 14.574

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -9.351

PM7_Electronigativity_ev 9.351

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 8.370783170591613

OPENEYE_Name [(1~{S})-1-carbamoyl-3-methyl-butyl]ammonium

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

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

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

InChI_3D 1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,8,7,9/E:(1,2)/F:m/E:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI21349_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.sdf

Formula	C₆H₁₅N₂O
MW	131.2
InChIKey	FORGMRSGVSYZQR-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	1
Chiral_Centers	1
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	82.52997
PM7_Total_Energy_ev	-1601.51552
PM7_Electronic_Energy_ev	-8477.2222
PM7_Dipole_Debye	6.66204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.574
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	179.39
PM7_COSMO_Volue_cubic_ang	183.56
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	14.574
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-9.351
PM7_Electronigativity_ev	9.351
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	8.370783170591613
OPENEYE_Name	[(1~{S})-1-carbamoyl-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CC(C)C)[NH3+])N
Canonical_SMILES	[NH3+][C@H](C(=O)N)CC(C)C
InChI	1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/fC6H15N2O/h7H,8H2/q+1
InChI_3D	1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,8,7,9/E:(1,2)/F:m/E:m/rA:24cCCCCCCNN+OHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s1;s5;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI21349_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21349_p7.sdf