CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09249_s0 (8907)

Formula C₈H₂₀N₂

MW 144.26

InChIKey FODQIVGFADUBKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 6

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 2.9

logP 2.8998

PSA 38.05

MR 46.0791

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.30901

PM7_Total_Energy_ev -1625.31088

PM7_Electronic_Energy_ev -9309.11212

PM7_Dipole_Debye 0.32873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev 2.51

PM7_COSMO_Area_square_ang 223.21

PM7_COSMO_Volue_cubic_ang 222.54

PM7_Electron_Affinity_ev -2.51

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 10.875

PM7_Global_Hardness_ev 5.4375

PM7_Global_Softness_ev 0.1839080459770115

PM7_Chemical_Potential_ev -2.9275

PM7_Electronigativity_ev 2.9275

PM7_Back_Donation_Energy_ev -1.359375

PM7_Electrophilicity_ev 0.7880695402298851

OPENEYE_Name [(1~{R})-1-methylheptyl]hydrazine

SMILES CCCCCCC(C)NN

Canonical_SMILES CCCCCC[C@H](NN)C

InChI 1/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3

InChI_3D 1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1.5,6.866,0;1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;.5,7,0;0,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;1.25,7.299,0;2,6.866,0;1.25,5.567,0;

Duplicates DB09249_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.sdf

Formula	C₈H₂₀N₂
MW	144.26
InChIKey	FODQIVGFADUBKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	6
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	2.9
logP	2.8998
PSA	38.05
MR	46.0791
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.30901
PM7_Total_Energy_ev	-1625.31088
PM7_Electronic_Energy_ev	-9309.11212
PM7_Dipole_Debye	0.32873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	2.51
PM7_COSMO_Area_square_ang	223.21
PM7_COSMO_Volue_cubic_ang	222.54
PM7_Electron_Affinity_ev	-2.51
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	10.875
PM7_Global_Hardness_ev	5.4375
PM7_Global_Softness_ev	0.1839080459770115
PM7_Chemical_Potential_ev	-2.9275
PM7_Electronigativity_ev	2.9275
PM7_Back_Donation_Energy_ev	-1.359375
PM7_Electrophilicity_ev	0.7880695402298851
OPENEYE_Name	[(1~{R})-1-methylheptyl]hydrazine
SMILES	CCCCCCC(C)NN
Canonical_SMILES	CCCCCC[C@H](NN)C
InChI	1/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3
InChI_3D	1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2s7;;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;/rC:;0,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;1.5,6.866,0;1,6,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;.5,7,0;0,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;1.25,7.299,0;2,6.866,0;1.25,5.567,0;
Duplicates	DB09249_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09249_s0.sdf