CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02396_p7 (2662)

Formula C₃H₁₀N

MW 60.12

InChIKey LIWAQLJGPBVORC-ATZLMRTINA-O

Entry_Date 2023-09-01

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 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP -0.8005

PSA 16.61

MR 20.5944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.55702

PM7_Total_Energy_ev -683.14801

PM7_Electronic_Energy_ev -2692.82898

PM7_Dipole_Debye 2.41469

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.372

PM7_LUMO_Energy_ev -4.25

PM7_COSMO_Area_square_ang 114.9

PM7_COSMO_Volue_cubic_ang 99.16

PM7_Electron_Affinity_ev 4.25

PM7_Ionization_Energy_ev 17.372

PM7_Energy_Gap_ev 13.122

PM7_Global_Hardness_ev 6.561

PM7_Global_Softness_ev 0.15241579027587257

PM7_Chemical_Potential_ev -10.811

PM7_Electronigativity_ev 10.811

PM7_Back_Donation_Energy_ev -1.64025

PM7_Electrophilicity_ev 8.907005105928974

OPENEYE_Name ethyl(methyl)ammonium

SMILES CC[NH2+]C

Canonical_SMILES C[NH2+]CC

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

InChI_3D 1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4/F:m/rA:14nCCCN+HHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;2,1,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;

Duplicates DB02396_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.sdf

Formula	C₃H₁₀N
MW	60.12
InChIKey	LIWAQLJGPBVORC-ATZLMRTINA-O
Entry_Date	2023-09-01
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	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	-0.8005
PSA	16.61
MR	20.5944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.55702
PM7_Total_Energy_ev	-683.14801
PM7_Electronic_Energy_ev	-2692.82898
PM7_Dipole_Debye	2.41469
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.372
PM7_LUMO_Energy_ev	-4.25
PM7_COSMO_Area_square_ang	114.9
PM7_COSMO_Volue_cubic_ang	99.16
PM7_Electron_Affinity_ev	4.25
PM7_Ionization_Energy_ev	17.372
PM7_Energy_Gap_ev	13.122
PM7_Global_Hardness_ev	6.561
PM7_Global_Softness_ev	0.15241579027587257
PM7_Chemical_Potential_ev	-10.811
PM7_Electronigativity_ev	10.811
PM7_Back_Donation_Energy_ev	-1.64025
PM7_Electrophilicity_ev	8.907005105928974
OPENEYE_Name	ethyl(methyl)ammonium
SMILES	CC[NH2+]C
Canonical_SMILES	C[NH2+]CC
InChI	1/C3H9N/c1-3-4-2/h4H,3H2,1-2H3/p+1/fC3H10N/h4H/q+1
InChI_3D	1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4/F:m/rA:14nCCCN+HHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;2,1,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;
Duplicates	DB02396_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p7.sdf