CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09250_s0 (8908)

Formula C₉H₁₄N₂

MW 150.22

InChIKey VXTWEDPZMSVFEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 1.81

logP 2.1721

PSA 38.05

MR 46.5311

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.3694

PM7_Total_Energy_ev -1666.12481

PM7_Electronic_Energy_ev -9372.10001

PM7_Dipole_Debye 0.52934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 0.264

PM7_COSMO_Area_square_ang 200.71

PM7_COSMO_Volue_cubic_ang 210.35

PM7_Electron_Affinity_ev -0.264

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 1.9431727009207684

OPENEYE_Name [(1~{R})-1-methyl-2-phenyl-ethyl]hydrazine

SMILES c1ccc(cc1)CC(C)NN

Canonical_SMILES NN[C@@H](Cc1ccccc1)C

InChI 1/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3

InChI_3D 1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,9,6,10,11/E:(3,4)(5,6)/rA:25cCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;;s9s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;-1.25,3.5774,0;

Duplicates DB09250_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	VXTWEDPZMSVFEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	1.81
logP	2.1721
PSA	38.05
MR	46.5311
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.3694
PM7_Total_Energy_ev	-1666.12481
PM7_Electronic_Energy_ev	-9372.10001
PM7_Dipole_Debye	0.52934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	0.264
PM7_COSMO_Area_square_ang	200.71
PM7_COSMO_Volue_cubic_ang	210.35
PM7_Electron_Affinity_ev	-0.264
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	1.9431727009207684
OPENEYE_Name	[(1~{R})-1-methyl-2-phenyl-ethyl]hydrazine
SMILES	c1ccc(cc1)CC(C)NN
Canonical_SMILES	NN[C@@H](Cc1ccccc1)C
InChI	1/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3
InChI_3D	1S/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,9,6,10,11/E:(3,4)(5,6)/rA:25cCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;;s9s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;-1.25,3.5774,0;
Duplicates	DB09250_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09250_s0.sdf