CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195506_s0 (108569)

Formula C₈H₂₀NO

MW 146.25

InChIKey CTDFCRIOSLTKFQ-PSYWTYFYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 0.558

PSA 47.87

MR 45.6969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.49141

PM7_Total_Energy_ev -1728.64574

PM7_Electronic_Energy_ev -10255.38601

PM7_Dipole_Debye 6.78231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.719

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 208.94

PM7_COSMO_Volue_cubic_ang 218.05

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 14.719

PM7_Energy_Gap_ev 11.163

PM7_Global_Hardness_ev 5.5815

PM7_Global_Softness_ev 0.17916330735465377

PM7_Chemical_Potential_ev -9.1375

PM7_Electronigativity_ev 9.1375

PM7_Back_Donation_Energy_ev -1.395375

PM7_Electrophilicity_ev 7.479522193854699

OPENEYE_Name [(1~{S},2~{S})-2-hydroxy-1-propyl-pentyl]ammonium

SMILES CCCC(C(CCC)O)[NH3+]

Canonical_SMILES CCC[C@@H]([C@H](CCC)O)[NH3+]

InChI 1/C8H19NO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6,9H2,1-2H3/p+1/fC8H20NO/h9H/q+1

InChI_3D 1S/C8H19NO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6,9H2,1-2H3/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:30cCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/rC:;1,6,0;0,1,0;0,6,0;0,2,0;0,5,0;0,3,0;0,4,0;1,3,0;-1,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,6.5,0;1.5,6,0;-.5,1,0;.5,1,0;-.5,6,0;0,6.5,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;-.5,3,0;.5,4,0;1,2.5,0;1,3.5,0;1.5,3,0;-1.25,4.433,0;

Duplicates ChEBI195506_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.sdf

Formula	C₈H₂₀NO
MW	146.25
InChIKey	CTDFCRIOSLTKFQ-PSYWTYFYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	0.558
PSA	47.87
MR	45.6969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.49141
PM7_Total_Energy_ev	-1728.64574
PM7_Electronic_Energy_ev	-10255.38601
PM7_Dipole_Debye	6.78231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.719
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	208.94
PM7_COSMO_Volue_cubic_ang	218.05
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	14.719
PM7_Energy_Gap_ev	11.163
PM7_Global_Hardness_ev	5.5815
PM7_Global_Softness_ev	0.17916330735465377
PM7_Chemical_Potential_ev	-9.1375
PM7_Electronigativity_ev	9.1375
PM7_Back_Donation_Energy_ev	-1.395375
PM7_Electrophilicity_ev	7.479522193854699
OPENEYE_Name	[(1~{S},2~{S})-2-hydroxy-1-propyl-pentyl]ammonium
SMILES	CCCC(C(CCC)O)[NH3+]
Canonical_SMILES	CCC[C@@H]([C@H](CCC)O)[NH3+]
InChI	1/C8H19NO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6,9H2,1-2H3/p+1/fC8H20NO/h9H/q+1
InChI_3D	1S/C8H19NO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6,9H2,1-2H3/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:30cCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/rC:;1,6,0;0,1,0;0,6,0;0,2,0;0,5,0;0,3,0;0,4,0;1,3,0;-1,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,6.5,0;1.5,6,0;-.5,1,0;.5,1,0;-.5,6,0;0,6.5,0;.5,2,0;-.5,2,0;-.5,5,0;.5,5,0;-.5,3,0;.5,4,0;1,2.5,0;1,3.5,0;1.5,3,0;-1.25,4.433,0;
Duplicates	ChEBI195506_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195506_s0.sdf