CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17342_p7 (6318)

Formula C₆H₁₃N₂O

MW 129.18

InChIKey BOWUOGIPSRVRSJ-RQLNWDDYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP -0.7742

PSA 56.74

MR 39.7238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.40464

PM7_Total_Energy_ev -1574.27745

PM7_Electronic_Energy_ev -8276.5581

PM7_Dipole_Debye 6.77233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.802

PM7_LUMO_Energy_ev -3.956

PM7_COSMO_Area_square_ang 163.46

PM7_COSMO_Volue_cubic_ang 166.32

PM7_Electron_Affinity_ev 3.956

PM7_Ionization_Energy_ev 13.802

PM7_Energy_Gap_ev 9.846

PM7_Global_Hardness_ev 4.923

PM7_Global_Softness_ev 0.20312817387771684

PM7_Chemical_Potential_ev -8.879

PM7_Electronigativity_ev 8.879

PM7_Back_Donation_Energy_ev -1.23075

PM7_Electrophilicity_ev 8.00697146049157

OPENEYE_Name [(3~{S})-2-oxoazepan-3-yl]ammonium

SMILES C1(=O)C(CCCCN1)[NH3+]

Canonical_SMILES O=C1NCCCC[C@@H]1[NH3+]

InChI 1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/fC6H13N2O/h7-8H/q+1

InChI_3D 1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:22cCCCCCCNN+OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.484,2.2012,0;-3.1941,1.576,0;-2.1649,2.4123,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-.4781,2.7012,0;-3.4158,1.1278,0;-2.9724,2.0242,0;-3.6423,1.7977,0;

Duplicates ChEBI17342_p7;ChEBI19471_s0_p7;ChEBI29090_p7;ChEBI58113;ChEBI58609

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.sdf

Formula	C₆H₁₃N₂O
MW	129.18
InChIKey	BOWUOGIPSRVRSJ-RQLNWDDYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	-0.7742
PSA	56.74
MR	39.7238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.40464
PM7_Total_Energy_ev	-1574.27745
PM7_Electronic_Energy_ev	-8276.5581
PM7_Dipole_Debye	6.77233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.802
PM7_LUMO_Energy_ev	-3.956
PM7_COSMO_Area_square_ang	163.46
PM7_COSMO_Volue_cubic_ang	166.32
PM7_Electron_Affinity_ev	3.956
PM7_Ionization_Energy_ev	13.802
PM7_Energy_Gap_ev	9.846
PM7_Global_Hardness_ev	4.923
PM7_Global_Softness_ev	0.20312817387771684
PM7_Chemical_Potential_ev	-8.879
PM7_Electronigativity_ev	8.879
PM7_Back_Donation_Energy_ev	-1.23075
PM7_Electrophilicity_ev	8.00697146049157
OPENEYE_Name	[(3~{S})-2-oxoazepan-3-yl]ammonium
SMILES	C1(=O)C(CCCCN1)[NH3+]
Canonical_SMILES	O=C1NCCCC[C@@H]1[NH3+]
InChI	1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/fC6H13N2O/h7-8H/q+1
InChI_3D	1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:22cCCCCCCNN+OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.484,2.2012,0;-3.1941,1.576,0;-2.1649,2.4123,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-.4781,2.7012,0;-3.4158,1.1278,0;-2.9724,2.0242,0;-3.6423,1.7977,0;
Duplicates	ChEBI17342_p7;ChEBI19471_s0_p7;ChEBI29090_p7;ChEBI58113;ChEBI58609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p7.sdf