CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184422_p0 (99143)

Formula C₅H₁₄N₂O

MW 118.18

InChIKey DCPSTLZVUJTDTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 0.4455

PSA 72.27

MR 32.7256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.23857

PM7_Total_Energy_ev -1470.97234

PM7_Electronic_Energy_ev -7069.67477

PM7_Dipole_Debye 2.51952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 2.654

PM7_COSMO_Area_square_ang 172.99

PM7_COSMO_Volue_cubic_ang 165.69

PM7_Electron_Affinity_ev -2.654

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 12.183

PM7_Global_Hardness_ev 6.0915

PM7_Global_Softness_ev 0.16416317819912993

PM7_Chemical_Potential_ev -3.4375

PM7_Electronigativity_ev 3.4375

PM7_Back_Donation_Energy_ev -1.522875

PM7_Electrophilicity_ev 0.9699094024460314

OPENEYE_Name 1,5-diaminopentan-3-ol

SMILES C(CN)C(CCN)O

Canonical_SMILES NCCC(CCN)O

InChI 1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2

InChI_3D 1S/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/rA:22nCCCCCNNOHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;-4.25,.433,0;-.567,-1.25,0;

Duplicates ChEBI184422_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.sdf

Formula	C₅H₁₄N₂O
MW	118.18
InChIKey	DCPSTLZVUJTDTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	0.4455
PSA	72.27
MR	32.7256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.23857
PM7_Total_Energy_ev	-1470.97234
PM7_Electronic_Energy_ev	-7069.67477
PM7_Dipole_Debye	2.51952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	2.654
PM7_COSMO_Area_square_ang	172.99
PM7_COSMO_Volue_cubic_ang	165.69
PM7_Electron_Affinity_ev	-2.654
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	12.183
PM7_Global_Hardness_ev	6.0915
PM7_Global_Softness_ev	0.16416317819912993
PM7_Chemical_Potential_ev	-3.4375
PM7_Electronigativity_ev	3.4375
PM7_Back_Donation_Energy_ev	-1.522875
PM7_Electrophilicity_ev	0.9699094024460314
OPENEYE_Name	1,5-diaminopentan-3-ol
SMILES	C(CN)C(CCN)O
Canonical_SMILES	NCCC(CCN)O
InChI	1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2
InChI_3D	1S/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/rA:22nCCCCCNNOHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-4.25,-.433,0;-4.25,.433,0;-.567,-1.25,0;
Duplicates	ChEBI184422_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p0.sdf