CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02396_p0 (2661)

Formula C₃H₉N

MW 59.11

InChIKey LIWAQLJGPBVORC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.6166

PSA 12.03

MR 19.3367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.34616

PM7_Total_Energy_ev -676.19083

PM7_Electronic_Energy_ev -2526.77707

PM7_Dipole_Debye 1.85085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev 3.321

PM7_COSMO_Area_square_ang 111.4

PM7_COSMO_Volue_cubic_ang 95.05

PM7_Electron_Affinity_ev -3.321

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 12.294

PM7_Global_Hardness_ev 6.147

PM7_Global_Softness_ev 0.16268098259313488

PM7_Chemical_Potential_ev -2.826

PM7_Electronigativity_ev 2.826

PM7_Back_Donation_Energy_ev -1.53675

PM7_Electrophilicity_ev 0.6496076134699854

OPENEYE_Name ~{N}-methylethanamine

SMILES CCNC

Canonical_SMILES CNCC

InChI 1/C3H9N/c1-3-4-2/h4H,3H2,1-2H3

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

AuxInfo 1/0/N:1,2,3,4/rA:13nCCCNHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;2.5,-.866,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;1,.5,0;1,-.5,0;2.25,.433,0;

Duplicates DB02396_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.sdf

Formula	C₃H₉N
MW	59.11
InChIKey	LIWAQLJGPBVORC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.6166
PSA	12.03
MR	19.3367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.34616
PM7_Total_Energy_ev	-676.19083
PM7_Electronic_Energy_ev	-2526.77707
PM7_Dipole_Debye	1.85085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	3.321
PM7_COSMO_Area_square_ang	111.4
PM7_COSMO_Volue_cubic_ang	95.05
PM7_Electron_Affinity_ev	-3.321
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	12.294
PM7_Global_Hardness_ev	6.147
PM7_Global_Softness_ev	0.16268098259313488
PM7_Chemical_Potential_ev	-2.826
PM7_Electronigativity_ev	2.826
PM7_Back_Donation_Energy_ev	-1.53675
PM7_Electrophilicity_ev	0.6496076134699854
OPENEYE_Name	~{N}-methylethanamine
SMILES	CCNC
Canonical_SMILES	CNCC
InChI	1/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
InChI_3D	1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
AuxInfo	1/0/N:1,2,3,4/rA:13nCCCNHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;2.5,-.866,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;1,.5,0;1,-.5,0;2.25,.433,0;
Duplicates	DB02396_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02396_p0.sdf