CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187434_s0_p0 (2529347)

Formula C₁₃H₁₅N

MW 185.27

InChIKey RELIUPLDFYVMJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.1576

PSA 12.03

MR 59.2587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.97147

PM7_Total_Energy_ev -1983.82179

PM7_Electronic_Energy_ev -12357.33097

PM7_Dipole_Debye 1.89396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 238.7

PM7_COSMO_Volue_cubic_ang 250.57

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 9.509

PM7_Global_Hardness_ev 4.7545

PM7_Global_Softness_ev 0.2103270585760858

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.188625

PM7_Electrophilicity_ev 2.1120877326743086

OPENEYE_Name (2~{R})-~{N}-prop-2-ynyltetralin-2-amine

SMILES C#CCNC1Cc2ccccc2CC1

Canonical_SMILES C#CCN[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

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/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,11,13,10,7,8,12,14/rA:29cCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/rC:7.0266,3.1731,0;6.0418,2.9995,0;;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;5.057,2.8259,0;4.0722,2.6523,0;7.519,3.2598,0;-.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;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;

Duplicates CHEMBL5187434_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.sdf

Formula	C₁₃H₁₅N
MW	185.27
InChIKey	RELIUPLDFYVMJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.1576
PSA	12.03
MR	59.2587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.97147
PM7_Total_Energy_ev	-1983.82179
PM7_Electronic_Energy_ev	-12357.33097
PM7_Dipole_Debye	1.89396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	238.7
PM7_COSMO_Volue_cubic_ang	250.57
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	9.509
PM7_Global_Hardness_ev	4.7545
PM7_Global_Softness_ev	0.2103270585760858
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.188625
PM7_Electrophilicity_ev	2.1120877326743086
OPENEYE_Name	(2~{R})-~{N}-prop-2-ynyltetralin-2-amine
SMILES	C#CCNC1Cc2ccccc2CC1
Canonical_SMILES	C#CCN[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
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/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,11,13,10,7,8,12,14/rA:29cCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/rC:7.0266,3.1731,0;6.0418,2.9995,0;;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;5.057,2.8259,0;4.0722,2.6523,0;7.519,3.2598,0;-.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;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;
Duplicates	CHEMBL5187434_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187434_s0_p0.sdf