CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105131_s0_p0 (5333)

Formula C₁₂H₁₇N

MW 175.27

InChIKey WGCDXGZYCIMFTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.1055

PSA 3.24

MR 56.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.71179

PM7_Total_Energy_ev -1889.5539

PM7_Electronic_Energy_ev -12139.94266

PM7_Dipole_Debye 1.83299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev 0.364

PM7_COSMO_Area_square_ang 222.34

PM7_COSMO_Volue_cubic_ang 237.7

PM7_Electron_Affinity_ev -0.364

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 1.9143823578133627

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyltetralin-2-amine

SMILES c1ccc2c(c1)CCC(C2)N(C)C

Canonical_SMILES CN([C@H]1CCc2c(C1)cccc2)C

InChI 1/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3

InChI_3D 1S/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,4,7,9,8,5,6,10,13/E:(1,2)/rA:30cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;;;s10s11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;

Duplicates CHEMBL105131_s0_p0;CHEMBL534679_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.sdf

Formula	C₁₂H₁₇N
MW	175.27
InChIKey	WGCDXGZYCIMFTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.1055
PSA	3.24
MR	56.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.71179
PM7_Total_Energy_ev	-1889.5539
PM7_Electronic_Energy_ev	-12139.94266
PM7_Dipole_Debye	1.83299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	0.364
PM7_COSMO_Area_square_ang	222.34
PM7_COSMO_Volue_cubic_ang	237.7
PM7_Electron_Affinity_ev	-0.364
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	1.9143823578133627
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyltetralin-2-amine
SMILES	c1ccc2c(c1)CCC(C2)N(C)C
Canonical_SMILES	CN([C@H]1CCc2c(C1)cccc2)C
InChI	1/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3
InChI_3D	1S/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,4,7,9,8,5,6,10,13/E:(1,2)/rA:30cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;;;s10s11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;3.0464,3.097,0;3.8125,3.7398,0;3.1081,3.8015,0;4.9702,3.3183,0;5.1438,2.3335,0;5.5494,2.9127,0;
Duplicates	CHEMBL105131_s0_p0;CHEMBL534679_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p0.sdf