CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27924 (7918)

Formula C₆H₈N₂

MW 108.14

InChIKey HKOOXMFOFWEVGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.7455

PSA 38.05

MR 33.6481

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.11854

PM7_Total_Energy_ev -1216.03124

PM7_Electronic_Energy_ev -5488.12671

PM7_Dipole_Debye 3.25867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev 0.436

PM7_COSMO_Area_square_ang 148.49

PM7_COSMO_Volue_cubic_ang 138.66

PM7_Electron_Affinity_ev -0.436

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -3.8575

PM7_Electronigativity_ev 3.8575

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 1.7328876499359498

OPENEYE_Name phenylhydrazine

SMILES c1ccc(cc1)NN

Canonical_SMILES NNc1ccccc1

InChI 1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2

InChI_3D 1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.433,3.2604,0;

Duplicates ChEBI27924;ChEBI136540_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.sdf

Formula	C₆H₈N₂
MW	108.14
InChIKey	HKOOXMFOFWEVGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.7455
PSA	38.05
MR	33.6481
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.11854
PM7_Total_Energy_ev	-1216.03124
PM7_Electronic_Energy_ev	-5488.12671
PM7_Dipole_Debye	3.25867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	0.436
PM7_COSMO_Area_square_ang	148.49
PM7_COSMO_Volue_cubic_ang	138.66
PM7_Electron_Affinity_ev	-0.436
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-3.8575
PM7_Electronigativity_ev	3.8575
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	1.7328876499359498
OPENEYE_Name	phenylhydrazine
SMILES	c1ccc(cc1)NN
Canonical_SMILES	NNc1ccccc1
InChI	1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
InChI_3D	1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;-.433,3.2604,0;
Duplicates	ChEBI27924;ChEBI136540_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27924.sdf