CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38886 (12536)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey FUKIGZSYYBJVGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 1.5492

PSA 15.6

MR 57.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.99432

PM7_Total_Energy_ev -1733.72506

PM7_Electronic_Energy_ev -9581.92831

PM7_Dipole_Debye 2.59698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.021

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 194.22

PM7_COSMO_Volue_cubic_ang 196.52

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.021

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.185

PM7_Electronigativity_ev 4.185

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.2828760427528674

OPENEYE_Name 2-phenyl-3~{H}-pyridazine

SMILES c1ccc(cc1)N2CC=CC=N2

Canonical_SMILES c1ccc(cc1)N1CC=CC=N1

InChI 1/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2

InChI_3D 1S/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,7,8,4,5,9,10,6,11,12/E:(2,3)(6,7)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;s6s10s11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.2273,.0864,0;1.9049,-.4702,0;

Duplicates ChEBI38886

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	FUKIGZSYYBJVGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	1.5492
PSA	15.6
MR	57.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.99432
PM7_Total_Energy_ev	-1733.72506
PM7_Electronic_Energy_ev	-9581.92831
PM7_Dipole_Debye	2.59698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.021
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	194.22
PM7_COSMO_Volue_cubic_ang	196.52
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.021
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.185
PM7_Electronigativity_ev	4.185
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.2828760427528674
OPENEYE_Name	2-phenyl-3~{H}-pyridazine
SMILES	c1ccc(cc1)N2CC=CC=N2
Canonical_SMILES	c1ccc(cc1)N1CC=CC=N1
InChI	1/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2
InChI_3D	1S/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,7,8,4,5,9,10,6,11,12/E:(2,3)(6,7)/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;s6s10s11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.2273,.0864,0;1.9049,-.4702,0;
Duplicates	ChEBI38886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38886.sdf