CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00780 (879)

Formula C₈H₁₂N₂

MW 136.2

InChIKey RMUCZJUITONUFY-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 3

Unbranched_Chain 4

Chiral_Centers 0

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 1.27

logP 1.7836

PSA 38.05

MR 41.7241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.19338

PM7_Total_Energy_ev -1516.15682

PM7_Electronic_Energy_ev -7810.50516

PM7_Dipole_Debye 0.22763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 188.78

PM7_COSMO_Volue_cubic_ang 185.47

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 1.9970970993681791

OPENEYE_Name 2-phenylethylhydrazine

SMILES c1ccc(cc1)CCNN

Canonical_SMILES NNCCc1ccccc1

InChI 1/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

InChI_3D 1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.299,5.2604,0;-.866,6.0104,0;.433,5.2604,0;

Duplicates DB00780

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	RMUCZJUITONUFY-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	3
Unbranched_Chain	4
Chiral_Centers	0
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	1.27
logP	1.7836
PSA	38.05
MR	41.7241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.19338
PM7_Total_Energy_ev	-1516.15682
PM7_Electronic_Energy_ev	-7810.50516
PM7_Dipole_Debye	0.22763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	188.78
PM7_COSMO_Volue_cubic_ang	185.47
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	1.9970970993681791
OPENEYE_Name	2-phenylethylhydrazine
SMILES	c1ccc(cc1)CCNN
Canonical_SMILES	NNCCc1ccccc1
InChI	1/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
InChI_3D	1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.299,5.2604,0;-.866,6.0104,0;.433,5.2604,0;
Duplicates	DB00780
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00780.sdf