CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15739_p7 (5131)

Formula C₃H₁₀N

MW 60.12

InChIKey JJWLVOIRVHMVIS-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 0

Unbranched_Chain 1

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 0.49

logP -0.3633

PSA 27.64

MR 20.5001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.02667

PM7_Total_Energy_ev -683.43258

PM7_Electronic_Energy_ev -2725.26646

PM7_Dipole_Debye 4.7149

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.252

PM7_LUMO_Energy_ev -3.94

PM7_COSMO_Area_square_ang 111.61

PM7_COSMO_Volue_cubic_ang 98.28

PM7_Electron_Affinity_ev 3.94

PM7_Ionization_Energy_ev 17.252

PM7_Energy_Gap_ev 13.312

PM7_Global_Hardness_ev 6.656

PM7_Global_Softness_ev 0.1502403846153846

PM7_Chemical_Potential_ev -10.596

PM7_Electronigativity_ev 10.596

PM7_Back_Donation_Energy_ev -1.664

PM7_Electrophilicity_ev 8.434135817307693

OPENEYE_Name isopropylammonium

SMILES CC(C)[NH3+]

Canonical_SMILES CC([NH3+])C

InChI 1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1/fC3H10N/h4H/q+1

InChI_3D 1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:14nCCCN+HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;s4;s4;/rC:;0,2,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;

Duplicates ChEBI15739_p7;ChEBI57492;ChEBI81834_m2_p7;ChEBI133214_m2;ChEBI133215_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.sdf

Formula	C₃H₁₀N
MW	60.12
InChIKey	JJWLVOIRVHMVIS-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	0
Unbranched_Chain	1
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	0.49
logP	-0.3633
PSA	27.64
MR	20.5001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.02667
PM7_Total_Energy_ev	-683.43258
PM7_Electronic_Energy_ev	-2725.26646
PM7_Dipole_Debye	4.7149
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.252
PM7_LUMO_Energy_ev	-3.94
PM7_COSMO_Area_square_ang	111.61
PM7_COSMO_Volue_cubic_ang	98.28
PM7_Electron_Affinity_ev	3.94
PM7_Ionization_Energy_ev	17.252
PM7_Energy_Gap_ev	13.312
PM7_Global_Hardness_ev	6.656
PM7_Global_Softness_ev	0.1502403846153846
PM7_Chemical_Potential_ev	-10.596
PM7_Electronigativity_ev	10.596
PM7_Back_Donation_Energy_ev	-1.664
PM7_Electrophilicity_ev	8.434135817307693
OPENEYE_Name	isopropylammonium
SMILES	CC(C)[NH3+]
Canonical_SMILES	CC([NH3+])C
InChI	1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1/fC3H10N/h4H/q+1
InChI_3D	1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/rA:14nCCCN+HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s1;s2;s2;s2;s3;s4;s4;s4;/rC:;0,2,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;0,2.5,0;-.5,2,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;
Duplicates	ChEBI15739_p7;ChEBI57492;ChEBI81834_m2_p7;ChEBI133214_m2;ChEBI133215_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15739_p7.sdf