CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03253_p0 (3533)

Formula C₅H₁₂N₂

MW 100.16

InChIKey AUKXFNABVHIUAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.7262

PSA 38.05

MR 33.4591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.78761

PM7_Total_Energy_ev -1148.43714

PM7_Electronic_Energy_ev -5559.43502

PM7_Dipole_Debye 0.32801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 2.872

PM7_COSMO_Area_square_ang 147.61

PM7_COSMO_Volue_cubic_ang 141.7

PM7_Electron_Affinity_ev -2.872

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 12.283

PM7_Global_Hardness_ev 6.1415

PM7_Global_Softness_ev 0.16282667100871123

PM7_Chemical_Potential_ev -3.2695

PM7_Electronigativity_ev 3.2695

PM7_Back_Donation_Energy_ev -1.535375

PM7_Electrophilicity_ev 0.8702784539607588

OPENEYE_Name [(2~{S})-pyrrolidin-2-yl]methanamine

SMILES C1CC(NC1)CN

Canonical_SMILES NC[C@@H]1CCCN1

InChI 1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2

InChI_3D 1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,7,6/rA:19cCCCCCNNHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;3.1908,3.3314,0;2.4413,3.7652,0;

Duplicates DB03253_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.sdf

Formula	C₅H₁₂N₂
MW	100.16
InChIKey	AUKXFNABVHIUAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.7262
PSA	38.05
MR	33.4591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.78761
PM7_Total_Energy_ev	-1148.43714
PM7_Electronic_Energy_ev	-5559.43502
PM7_Dipole_Debye	0.32801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	2.872
PM7_COSMO_Area_square_ang	147.61
PM7_COSMO_Volue_cubic_ang	141.7
PM7_Electron_Affinity_ev	-2.872
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	12.283
PM7_Global_Hardness_ev	6.1415
PM7_Global_Softness_ev	0.16282667100871123
PM7_Chemical_Potential_ev	-3.2695
PM7_Electronigativity_ev	3.2695
PM7_Back_Donation_Energy_ev	-1.535375
PM7_Electrophilicity_ev	0.8702784539607588
OPENEYE_Name	[(2~{S})-pyrrolidin-2-yl]methanamine
SMILES	C1CC(NC1)CN
Canonical_SMILES	NC[C@@H]1CCCN1
InChI	1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2
InChI_3D	1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,7,6/rA:19cCCCCCNNHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;3.1908,3.3314,0;2.4413,3.7652,0;
Duplicates	DB03253_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p0.sdf