CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105171_s0_p0 (5370)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey URXJHZXEUUFNKM-NWKIKNFSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 1.5

logP 2.9239

PSA 49.87

MR 55.2121

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.99011

PM7_Total_Energy_ev -1857.6233

PM7_Electronic_Energy_ev -10505.07367

PM7_Dipole_Debye 3.97232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 205.12

PM7_COSMO_Volue_cubic_ang 210.52

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.2367616396761134

OPENEYE_Name naphthalene-2-carboxamidine

SMILES c1ccc2cc(ccc2c1)C(=N)N

Canonical_SMILES NC(=N)c1ccc2c(c1)cccc2

InChI 1/C11H10N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13)/f/h12H,13H2

InChI_3D 1S/C11H10N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:m/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;w11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;5.2056,1.0084,0;4.3391,2.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.6385,1.2585,0;3.906,2.758,0;4.7721,2.7583,0;

Duplicates CHEMBL105171_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	URXJHZXEUUFNKM-NWKIKNFSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	1.5
logP	2.9239
PSA	49.87
MR	55.2121
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.99011
PM7_Total_Energy_ev	-1857.6233
PM7_Electronic_Energy_ev	-10505.07367
PM7_Dipole_Debye	3.97232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	205.12
PM7_COSMO_Volue_cubic_ang	210.52
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.2367616396761134
OPENEYE_Name	naphthalene-2-carboxamidine
SMILES	c1ccc2cc(ccc2c1)C(=N)N
Canonical_SMILES	NC(=N)c1ccc2c(c1)cccc2
InChI	1/C11H10N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13)/f/h12H,13H2
InChI_3D	1S/C11H10N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:m/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;w11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;5.2056,1.0084,0;4.3391,2.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.6385,1.2585,0;3.906,2.758,0;4.7721,2.7583,0;
Duplicates	CHEMBL105171_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p0.sdf