CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13049_m1_p0 (10808)

Formula C₆H₁₄N₂

MW 114.19

InChIKey ZBLACDIKXKCJGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.3306

PSA 52.04

MR 34.2568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.46087

PM7_Total_Energy_ev -1297.66116

PM7_Electronic_Energy_ev -6681.40802

PM7_Dipole_Debye 3.78743

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 3.045

PM7_COSMO_Area_square_ang 169.02

PM7_COSMO_Volue_cubic_ang 166.44

PM7_Electron_Affinity_ev -3.045

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 12.521

PM7_Global_Hardness_ev 6.2605

PM7_Global_Softness_ev 0.15973165082661128

PM7_Chemical_Potential_ev -3.2155

PM7_Electronigativity_ev 3.2155

PM7_Back_Donation_Energy_ev -1.565125

PM7_Electrophilicity_ev 0.8257679298778053

OPENEYE_Name [(1~{R},2~{R})-2-(aminomethyl)cyclobutyl]methanamine

SMILES C1CC(C1CN)CN

Canonical_SMILES NC[C@@H]1CC[C@H]1CN

InChI 1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2

InChI_3D 1S/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1

AuxInfo 1/0/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22cCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1,0;1,0,0;1,1,0;2.75,0,0;1,2.75,0;3.75,0,0;1,3.75,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1,-.5,0;1.5,1,0;2.75,.5,0;2.75,-.5,0;1.5,2.75,0;.5,2.75,0;4,.433,0;4,-.433,0;1.433,4,0;.567,4,0;

Duplicates DB13049_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.sdf

Formula	C₆H₁₄N₂
MW	114.19
InChIKey	ZBLACDIKXKCJGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.3306
PSA	52.04
MR	34.2568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.46087
PM7_Total_Energy_ev	-1297.66116
PM7_Electronic_Energy_ev	-6681.40802
PM7_Dipole_Debye	3.78743
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	3.045
PM7_COSMO_Area_square_ang	169.02
PM7_COSMO_Volue_cubic_ang	166.44
PM7_Electron_Affinity_ev	-3.045
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	12.521
PM7_Global_Hardness_ev	6.2605
PM7_Global_Softness_ev	0.15973165082661128
PM7_Chemical_Potential_ev	-3.2155
PM7_Electronigativity_ev	3.2155
PM7_Back_Donation_Energy_ev	-1.565125
PM7_Electrophilicity_ev	0.8257679298778053
OPENEYE_Name	[(1~{R},2~{R})-2-(aminomethyl)cyclobutyl]methanamine
SMILES	C1CC(C1CN)CN
Canonical_SMILES	NC[C@@H]1CC[C@H]1CN
InChI	1/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2
InChI_3D	1S/C6H14N2/c7-3-5-1-2-6(5)4-8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1
AuxInfo	1/0/N:1,2,5,6,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22cCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2s3;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1,0;1,0,0;1,1,0;2.75,0,0;1,2.75,0;3.75,0,0;1,3.75,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1,-.5,0;1.5,1,0;2.75,.5,0;2.75,-.5,0;1.5,2.75,0;.5,2.75,0;4,.433,0;4,-.433,0;1.433,4,0;.567,4,0;
Duplicates	DB13049_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m1_p0.sdf