CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39870_p7 (12825)

Formula C₃H₁₀N

MW 60.12

InChIKey WGYKZJWCGVVSQN-ATZLMRTINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP -0.3617

PSA 27.64

MR 20.5001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.99409

PM7_Total_Energy_ev -683.2141

PM7_Electronic_Energy_ev -2670.27184

PM7_Dipole_Debye 6.99071

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.177

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 113.4

PM7_COSMO_Volue_cubic_ang 97.4

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 16.177

PM7_Energy_Gap_ev 12.048

PM7_Global_Hardness_ev 6.024

PM7_Global_Softness_ev 0.16600265604249667

PM7_Chemical_Potential_ev -10.153

PM7_Electronigativity_ev 10.153

PM7_Back_Donation_Energy_ev -1.506

PM7_Electrophilicity_ev 8.556059843957504

OPENEYE_Name propylammonium

SMILES CCC[NH3+]

Canonical_SMILES CCC[NH3+]

InChI 1/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1/fC3H10N/h4H/q+1

InChI_3D 1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4/F:m/rA:14nCCCN+HHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;0,3.5,0;.5,3,0;

Duplicates ChEBI39870_p7;ChEBI566825

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.sdf

Formula	C₃H₁₀N
MW	60.12
InChIKey	WGYKZJWCGVVSQN-ATZLMRTINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	-0.3617
PSA	27.64
MR	20.5001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.99409
PM7_Total_Energy_ev	-683.2141
PM7_Electronic_Energy_ev	-2670.27184
PM7_Dipole_Debye	6.99071
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.177
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	113.4
PM7_COSMO_Volue_cubic_ang	97.4
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	16.177
PM7_Energy_Gap_ev	12.048
PM7_Global_Hardness_ev	6.024
PM7_Global_Softness_ev	0.16600265604249667
PM7_Chemical_Potential_ev	-10.153
PM7_Electronigativity_ev	10.153
PM7_Back_Donation_Energy_ev	-1.506
PM7_Electrophilicity_ev	8.556059843957504
OPENEYE_Name	propylammonium
SMILES	CCC[NH3+]
Canonical_SMILES	CCC[NH3+]
InChI	1/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1/fC3H10N/h4H/q+1
InChI_3D	1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4/F:m/rA:14nCCCN+HHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;0,3.5,0;.5,3,0;
Duplicates	ChEBI39870_p7;ChEBI566825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39870_p7.sdf