CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38880_p7 (12531)

Formula C₉H₂₂N

MW 144.28

InChIKey YFTHZRPMJXBUME-CUQRLEKQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 1.1013

PSA 4.44

MR 49.5307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.08514

PM7_Total_Energy_ev -1583.1852

PM7_Electronic_Energy_ev -9899.41257

PM7_Dipole_Debye 0.33484

PM7_Point_Group C3

PM7_HOMO_Energy_ev -15.626

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 224.63

PM7_COSMO_Volue_cubic_ang 231.45

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 15.626

PM7_Energy_Gap_ev 11.867

PM7_Global_Hardness_ev 5.9335

PM7_Global_Softness_ev 0.16853459172495155

PM7_Chemical_Potential_ev -9.6925

PM7_Electronigativity_ev 9.6925

PM7_Back_Donation_Energy_ev -1.483375

PM7_Electrophilicity_ev 7.916453716187748

OPENEYE_Name tripropylammonium

SMILES CCC[NH+](CCC)CCC

Canonical_SMILES CCC[NH+](CCC)CCC

InChI 1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3/p+1/fC9H22N/h10H/q+1

InChI_3D 1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:32nCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;3,3,0;-3,3,0;0,1,0;2,3,0;-2,3,0;0,2,0;1,3,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,2.5,0;3,3.5,0;3.5,3,0;-3,3.5,0;-3,2.5,0;-3.5,3,0;-.5,1,0;.5,1,0;2,3.5,0;2,2.5,0;-2,2.5,0;-2,3.5,0;.5,2,0;-.5,2,0;1,3.5,0;1,2.5,0;-1,2.5,0;-1,3.5,0;0,3.5,0;

Duplicates ChEBI38880_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.sdf

Formula	C₉H₂₂N
MW	144.28
InChIKey	YFTHZRPMJXBUME-CUQRLEKQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	1.1013
PSA	4.44
MR	49.5307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.08514
PM7_Total_Energy_ev	-1583.1852
PM7_Electronic_Energy_ev	-9899.41257
PM7_Dipole_Debye	0.33484
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-15.626
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	224.63
PM7_COSMO_Volue_cubic_ang	231.45
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	15.626
PM7_Energy_Gap_ev	11.867
PM7_Global_Hardness_ev	5.9335
PM7_Global_Softness_ev	0.16853459172495155
PM7_Chemical_Potential_ev	-9.6925
PM7_Electronigativity_ev	9.6925
PM7_Back_Donation_Energy_ev	-1.483375
PM7_Electrophilicity_ev	7.916453716187748
OPENEYE_Name	tripropylammonium
SMILES	CCC[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](CCC)CCC
InChI	1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3/p+1/fC9H22N/h10H/q+1
InChI_3D	1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:32nCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;3,3,0;-3,3,0;0,1,0;2,3,0;-2,3,0;0,2,0;1,3,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;3,2.5,0;3,3.5,0;3.5,3,0;-3,3.5,0;-3,2.5,0;-3.5,3,0;-.5,1,0;.5,1,0;2,3.5,0;2,2.5,0;-2,2.5,0;-2,3.5,0;.5,2,0;-.5,2,0;1,3.5,0;1,2.5,0;-1,2.5,0;-1,3.5,0;0,3.5,0;
Duplicates	ChEBI38880_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38880_p7.sdf