CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187434_s0_p7 (2529348)

Formula C₁₃H₁₆N

MW 186.28

InChIKey RELIUPLDFYVMJL-SQQRXMQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 0.7405

PSA 16.61

MR 60.5164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.98241

PM7_Total_Energy_ev -1990.98459

PM7_Electronic_Energy_ev -12669.60854

PM7_Dipole_Debye 10.0437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.307

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 240.6

PM7_COSMO_Volue_cubic_ang 254.67

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 12.307

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -8.1585

PM7_Electronigativity_ev 8.1585

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 8.022311950102447

OPENEYE_Name prop-2-ynyl-[(2~{R})-tetralin-2-yl]ammonium

SMILES C#CC[NH2+]C1Cc2ccccc2CC1

Canonical_SMILES C#CC[NH2+][C@@H]1CCc2c(C1)cccc2

InChI 1/C13H15N/c1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13/h1,3-6,13-14H,7-10H2/p+1/fC13H16N/h14H/q+1

InChI_3D 1S/C13H15N/c1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13/h1,3-6,13-14H,7-10H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,11,13,10,7,8,12,14/F:m/rA:30cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s8;s9;s10s11;s2;s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:5.0984,5.4713,0;4.7563,4.5317,0;;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;4.0722,2.6523,0;5.2695,5.9412,0;-.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;3.6023,2.8234,0;4.542,2.4813,0;

Duplicates CHEMBL5187434_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.sdf

Formula	C₁₃H₁₆N
MW	186.28
InChIKey	RELIUPLDFYVMJL-SQQRXMQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	0.7405
PSA	16.61
MR	60.5164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.98241
PM7_Total_Energy_ev	-1990.98459
PM7_Electronic_Energy_ev	-12669.60854
PM7_Dipole_Debye	10.0437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.307
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	240.6
PM7_COSMO_Volue_cubic_ang	254.67
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	12.307
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-8.1585
PM7_Electronigativity_ev	8.1585
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	8.022311950102447
OPENEYE_Name	prop-2-ynyl-[(2~{R})-tetralin-2-yl]ammonium
SMILES	C#CC[NH2+]C1Cc2ccccc2CC1
Canonical_SMILES	C#CC[NH2+][C@@H]1CCc2c(C1)cccc2
InChI	1/C13H15N/c1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13/h1,3-6,13-14H,7-10H2/p+1/fC13H16N/h14H/q+1
InChI_3D	1S/C13H15N/c1-2-9-14-13-8-7-11-5-3-4-6-12(11)10-13/h1,3-6,13-14H,7-10H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,11,13,10,7,8,12,14/F:m/rA:30cCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s8;s9;s10s11;s2;s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;/rC:5.0984,5.4713,0;4.7563,4.5317,0;;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;4.0722,2.6523,0;5.2695,5.9412,0;-.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;3.6023,2.8234,0;4.542,2.4813,0;
Duplicates	CHEMBL5187434_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p7.sdf