CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50440_p7 (14411)

Formula C₅H₁₄N₂O

MW 118.18

InChIKey PBXDUHWNOPDQHI-YFSBHTCLNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -0.2317

PSA 59.9

MR 33.6453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.86298

PM7_Total_Energy_ev -1466.93151

PM7_Electronic_Energy_ev -7455.705

PM7_Dipole_Debye 8.17864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.954

PM7_LUMO_Energy_ev 1.505

PM7_COSMO_Area_square_ang 158.48

PM7_COSMO_Volue_cubic_ang 162.05

PM7_Electron_Affinity_ev -1.505

PM7_Ionization_Energy_ev 5.954

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -2.2245

PM7_Electronigativity_ev 2.2245

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 0.6634133596996916

OPENEYE_Name 5-(oxidoamino)pentylammonium

SMILES C(CC[NH3+])CCN[O-]

Canonical_SMILES [NH3+]CCCCCNO

InChI 1/C5H13N2O/c6-4-2-1-3-5-7-8/h7H,1-6H2/q-1/p+1/fC5H14N2O/h6H/q

InChI_3D 1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/CRV:8-1/rA:22nCCCCCN+NO-HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3.5,0,0;-3.25,.433,0;3,-.5,0;

Duplicates ChEBI50440_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.sdf

Formula	C₅H₁₄N₂O
MW	118.18
InChIKey	PBXDUHWNOPDQHI-YFSBHTCLNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-0.2317
PSA	59.9
MR	33.6453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.86298
PM7_Total_Energy_ev	-1466.93151
PM7_Electronic_Energy_ev	-7455.705
PM7_Dipole_Debye	8.17864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.954
PM7_LUMO_Energy_ev	1.505
PM7_COSMO_Area_square_ang	158.48
PM7_COSMO_Volue_cubic_ang	162.05
PM7_Electron_Affinity_ev	-1.505
PM7_Ionization_Energy_ev	5.954
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-2.2245
PM7_Electronigativity_ev	2.2245
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	0.6634133596996916
OPENEYE_Name	5-(oxidoamino)pentylammonium
SMILES	C(CC[NH3+])CCN[O-]
Canonical_SMILES	[NH3+]CCCCCNO
InChI	1/C5H13N2O/c6-4-2-1-3-5-7-8/h7H,1-6H2/q-1/p+1/fC5H14N2O/h6H/q
InChI_3D	1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/CRV:8-1/rA:22nCCCCCN+NO-HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3.5,0,0;-3.25,.433,0;3,-.5,0;
Duplicates	ChEBI50440_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p7.sdf