CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17120_m2_p0 (13354)

Formula C₆H₁₄N₂

MW 114.19

InChIKey SSJXIUAHEKJCMH-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 0

Unbranched_Chain 1

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 0.35

logP 1.6156

PSA 52.04

MR 34.2568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.60875

PM7_Total_Energy_ev -1298.82994

PM7_Electronic_Energy_ev -7021.19069

PM7_Dipole_Debye 0.59331

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev 3.196

PM7_COSMO_Area_square_ang 155.62

PM7_COSMO_Volue_cubic_ang 160.03

PM7_Electron_Affinity_ev -3.196

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 12.359

PM7_Global_Hardness_ev 6.1795

PM7_Global_Softness_ev 0.16182539040375435

PM7_Chemical_Potential_ev -2.9835

PM7_Electronigativity_ev 2.9835

PM7_Back_Donation_Energy_ev -1.544875

PM7_Electrophilicity_ev 0.7202259284731775

OPENEYE_Name (1~{R},2~{R})-cyclohexane-1,2-diamine

SMILES C1CCC(C(C1)N)N

Canonical_SMILES N[C@@H]1CCCC[C@H]1N

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

InChI_3D 1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22cCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.1526,3.5291,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.6197,3.261,0;

Duplicates DB17120_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.sdf

Formula	C₆H₁₄N₂
MW	114.19
InChIKey	SSJXIUAHEKJCMH-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	0
Unbranched_Chain	1
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	0.35
logP	1.6156
PSA	52.04
MR	34.2568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.60875
PM7_Total_Energy_ev	-1298.82994
PM7_Electronic_Energy_ev	-7021.19069
PM7_Dipole_Debye	0.59331
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	3.196
PM7_COSMO_Area_square_ang	155.62
PM7_COSMO_Volue_cubic_ang	160.03
PM7_Electron_Affinity_ev	-3.196
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	12.359
PM7_Global_Hardness_ev	6.1795
PM7_Global_Softness_ev	0.16182539040375435
PM7_Chemical_Potential_ev	-2.9835
PM7_Electronigativity_ev	2.9835
PM7_Back_Donation_Energy_ev	-1.544875
PM7_Electrophilicity_ev	0.7202259284731775
OPENEYE_Name	(1~{R},2~{R})-cyclohexane-1,2-diamine
SMILES	C1CCC(C(C1)N)N
Canonical_SMILES	N[C@@H]1CCCC[C@H]1N
InChI	1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2
InChI_3D	1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22cCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.1526,3.5291,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.6197,3.261,0;
Duplicates	DB17120_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17120_m2_p0.sdf