CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105131_s0_p7 (5334)

Formula C₁₂H₁₈N

MW 176.28

InChIKey WGCDXGZYCIMFTN-NMEKOBJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 0.6884

PSA 4.44

MR 57.6417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.10242

PM7_Total_Energy_ev -1896.7881

PM7_Electronic_Energy_ev -12429.32961

PM7_Dipole_Debye 11.40598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 225.02

PM7_COSMO_Volue_cubic_ang 241.77

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -8.1385

PM7_Electronigativity_ev 8.1385

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 7.990732567257812

OPENEYE_Name dimethyl-[(2~{S})-tetralin-2-yl]ammonium

SMILES c1ccc2c(c1)CCC(C2)[NH+](C)C

Canonical_SMILES C[NH+]([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/p+1/fC12H18N/h13H/q+1

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/p+1/t12-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,7,9,8,5,6,10,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s13;/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;4.4142,3.592,0;5.0118,2.3102,0;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;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;

Duplicates CHEMBL105131_s0_p7;CHEMBL534679_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.sdf

Formula	C₁₂H₁₈N
MW	176.28
InChIKey	WGCDXGZYCIMFTN-NMEKOBJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	0.6884
PSA	4.44
MR	57.6417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.10242
PM7_Total_Energy_ev	-1896.7881
PM7_Electronic_Energy_ev	-12429.32961
PM7_Dipole_Debye	11.40598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	225.02
PM7_COSMO_Volue_cubic_ang	241.77
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-8.1385
PM7_Electronigativity_ev	8.1385
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	7.990732567257812
OPENEYE_Name	dimethyl-[(2~{S})-tetralin-2-yl]ammonium
SMILES	c1ccc2c(c1)CCC(C2)[NH+](C)C
Canonical_SMILES	C[NH+]([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/p+1/fC12H18N/h13H/q+1
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/p+1/t12-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,7,9,8,5,6,10,13/E:(1,2)/F:m/E:m/rA:31cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s13;/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;4.4142,3.592,0;5.0118,2.3102,0;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;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;
Duplicates	CHEMBL105131_s0_p7;CHEMBL534679_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105131_s0_p7.sdf