CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00658_m2_p7 (720)

Formula C₃H₈N

MW 58.1

InChIKey VVJKKWFAADXIJK-FOGNXGNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

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 0.28

logP -0.5857

PSA 27.64

MR 20.0261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.96524

PM7_Total_Energy_ev -655.25914

PM7_Electronic_Energy_ev -2372.32385

PM7_Dipole_Debye 5.80313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.274

PM7_LUMO_Energy_ev -4.455

PM7_COSMO_Area_square_ang 108.96

PM7_COSMO_Volue_cubic_ang 91.89

PM7_Electron_Affinity_ev 4.455

PM7_Ionization_Energy_ev 15.274

PM7_Energy_Gap_ev 10.819

PM7_Global_Hardness_ev 5.4095

PM7_Global_Softness_ev 0.18485996857380535

PM7_Chemical_Potential_ev -9.8645

PM7_Electronigativity_ev 9.8645

PM7_Back_Donation_Energy_ev -1.352375

PM7_Electrophilicity_ev 8.994210208891765

OPENEYE_Name allylammonium

SMILES C=CC[NH3+]

Canonical_SMILES C=CC[NH3+]

InChI 1/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1/fC3H8N/h4H/q+1

InChI_3D 1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1

AuxInfo 1/1/N:1,2,3,4/F:m/rA:12nCCCN+HHHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;

Duplicates DB00658_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.sdf

Formula	C₃H₈N
MW	58.1
InChIKey	VVJKKWFAADXIJK-FOGNXGNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
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	0.28
logP	-0.5857
PSA	27.64
MR	20.0261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.96524
PM7_Total_Energy_ev	-655.25914
PM7_Electronic_Energy_ev	-2372.32385
PM7_Dipole_Debye	5.80313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.274
PM7_LUMO_Energy_ev	-4.455
PM7_COSMO_Area_square_ang	108.96
PM7_COSMO_Volue_cubic_ang	91.89
PM7_Electron_Affinity_ev	4.455
PM7_Ionization_Energy_ev	15.274
PM7_Energy_Gap_ev	10.819
PM7_Global_Hardness_ev	5.4095
PM7_Global_Softness_ev	0.18485996857380535
PM7_Chemical_Potential_ev	-9.8645
PM7_Electronigativity_ev	9.8645
PM7_Back_Donation_Energy_ev	-1.352375
PM7_Electrophilicity_ev	8.994210208891765
OPENEYE_Name	allylammonium
SMILES	C=CC[NH3+]
Canonical_SMILES	C=CC[NH3+]
InChI	1/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1/fC3H8N/h4H/q+1
InChI_3D	1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1
AuxInfo	1/1/N:1,2,3,4/F:m/rA:12nCCCN+HHHHHHHH/rB:d1;s2;s3;s1;s1;s2;s3;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;
Duplicates	DB00658_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00658_m2_p7.sdf