CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17342_p0 (6317)

Formula C₆H₁₂N₂O

MW 128.17

InChIKey BOWUOGIPSRVRSJ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

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 -0.27

logP 0.6429

PSA 55.12

MR 38.4661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.04801

PM7_Total_Energy_ev -1567.34867

PM7_Electronic_Energy_ev -8037.18837

PM7_Dipole_Debye 4.72653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev 1.165

PM7_COSMO_Area_square_ang 161.08

PM7_COSMO_Volue_cubic_ang 164.13

PM7_Electron_Affinity_ev -1.165

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 10.996

PM7_Global_Hardness_ev 5.498

PM7_Global_Softness_ev 0.18188432157148055

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.3745

PM7_Electrophilicity_ev 1.7074289741724262

OPENEYE_Name (3~{S})-3-aminoazepan-2-one

SMILES C1(=O)C(CCCCN1)N

Canonical_SMILES O=C1NCCCC[C@@H]1N

InChI 1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:21cCCCCCCNNOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;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;-3.6102,1.2987,0;-3.2262,2.075,0;

Duplicates ChEBI17342_p0;ChEBI19471_s0_p0;ChEBI29090_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.sdf

Formula	C₆H₁₂N₂O
MW	128.17
InChIKey	BOWUOGIPSRVRSJ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
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	-0.27
logP	0.6429
PSA	55.12
MR	38.4661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.04801
PM7_Total_Energy_ev	-1567.34867
PM7_Electronic_Energy_ev	-8037.18837
PM7_Dipole_Debye	4.72653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	1.165
PM7_COSMO_Area_square_ang	161.08
PM7_COSMO_Volue_cubic_ang	164.13
PM7_Electron_Affinity_ev	-1.165
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	10.996
PM7_Global_Hardness_ev	5.498
PM7_Global_Softness_ev	0.18188432157148055
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.3745
PM7_Electrophilicity_ev	1.7074289741724262
OPENEYE_Name	(3~{S})-3-aminoazepan-2-one
SMILES	C1(=O)C(CCCCN1)N
Canonical_SMILES	O=C1NCCCC[C@@H]1N
InChI	1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:21cCCCCCCNNOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;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;-3.6102,1.2987,0;-3.2262,2.075,0;
Duplicates	ChEBI17342_p0;ChEBI19471_s0_p0;ChEBI29090_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17342_p0.sdf