CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105171_s0_p7 (5371)

Formula C₁₁H₁₁N₂

MW 171.22

InChIKey URXJHZXEUUFNKM-YDCPEMHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.1381

PSA 52.04

MR 56.1748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.56354

PM7_Total_Energy_ev -1865.28311

PM7_Electronic_Energy_ev -10762.78037

PM7_Dipole_Debye 10.23934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -4.804

PM7_COSMO_Area_square_ang 207.67

PM7_COSMO_Volue_cubic_ang 212.78

PM7_Electron_Affinity_ev 4.804

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -8.4825

PM7_Electronigativity_ev 8.4825

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 9.780182988990077

OPENEYE_Name [amino(2-naphthyl)methylene]ammonium

SMILES c1ccc2cc(ccc2c1)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC11H11N2/h12-13H2/q+1

InChI_3D 1S/C11H11N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,12-13H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:24nCCCCCCCCCCCN+NHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;s12;/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;4.3391,2.5081,0;5.2056,1.0084,0;-.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;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;3.906,2.758,0;

Duplicates CHEMBL105171_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.sdf

Formula	C₁₁H₁₁N₂
MW	171.22
InChIKey	URXJHZXEUUFNKM-YDCPEMHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.1381
PSA	52.04
MR	56.1748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.56354
PM7_Total_Energy_ev	-1865.28311
PM7_Electronic_Energy_ev	-10762.78037
PM7_Dipole_Debye	10.23934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-4.804
PM7_COSMO_Area_square_ang	207.67
PM7_COSMO_Volue_cubic_ang	212.78
PM7_Electron_Affinity_ev	4.804
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-8.4825
PM7_Electronigativity_ev	8.4825
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	9.780182988990077
OPENEYE_Name	[amino(2-naphthyl)methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC11H11N2/h12-13H2/q+1
InChI_3D	1S/C11H11N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,12-13H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:24nCCCCCCCCCCCN+NHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;d11;s11;s1;s2;s3;s4;s5;s6;s7;s12;s13;s13;s12;/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;4.3391,2.5081,0;5.2056,1.0084,0;-.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;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;3.906,2.758,0;
Duplicates	CHEMBL105171_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105171_s0_p7.sdf