CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09248_s0 (8906)

Formula C₈H₁₂N₂

MW 136.2

InChIKey HHRZAEJMHSGZNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

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 1.72

logP 2.3021

PSA 38.05

MR 41.7241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.01466

PM7_Total_Energy_ev -1516.13875

PM7_Electronic_Energy_ev -8109.11335

PM7_Dipole_Debye 0.56581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 182.25

PM7_COSMO_Volue_cubic_ang 185.8

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.149

PM7_Electronigativity_ev 4.149

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 1.9777344898897058

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

SMILES c1ccc(cc1)C(C)NN

Canonical_SMILES NN[C@@H](c1ccccc1)C

InChI 1/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3

InChI_3D 1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9,10/E:(3,4)(5,6)/rA:22cCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,3.7604,0;.866,5.2604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;1.299,5.0104,0;.866,5.7604,0;-.433,5.0104,0;

Duplicates DB09248_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	HHRZAEJMHSGZNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
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	1.72
logP	2.3021
PSA	38.05
MR	41.7241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.01466
PM7_Total_Energy_ev	-1516.13875
PM7_Electronic_Energy_ev	-8109.11335
PM7_Dipole_Debye	0.56581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	182.25
PM7_COSMO_Volue_cubic_ang	185.8
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.149
PM7_Electronigativity_ev	4.149
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	1.9777344898897058
OPENEYE_Name	[(1~{R})-1-phenylethyl]hydrazine
SMILES	c1ccc(cc1)C(C)NN
Canonical_SMILES	NN[C@@H](c1ccccc1)C
InChI	1/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3
InChI_3D	1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9,10/E:(3,4)(5,6)/rA:22cCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;0,3.7604,0;.866,5.2604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;.5,3.7604,0;1.299,5.0104,0;.866,5.7604,0;-.433,5.0104,0;
Duplicates	DB09248_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09248_s0.sdf