CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195213_p7 (2537898)

Formula C₁₅H₂₄N

MW 218.36

InChIKey JVSSNMDTBPAWBH-WHPPLUIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

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 4.19

logP 3.7771

PSA 4.44

MR 75.6827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.3261

PM7_Total_Energy_ev -2346.88201

PM7_Electronic_Energy_ev -16514.06532

PM7_Dipole_Debye 2.00191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.964

PM7_LUMO_Energy_ev -3.721

PM7_COSMO_Area_square_ang 289.97

PM7_COSMO_Volue_cubic_ang 306.09

PM7_Electron_Affinity_ev 3.721

PM7_Ionization_Energy_ev 12.964

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -8.3425

PM7_Electronigativity_ev 8.3425

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 7.529731283133182

OPENEYE_Name (2~{R})-2-hexyl-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1ccc2c(c1)CC[NH+](C2)CCCCCC

Canonical_SMILES CCCCCC[N@@H+]1CCc2c(C1)cccc2

InChI 1/C15H23N/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16/h5-6,8-9H,2-4,7,10-13H2,1H3/p+1/fC15H24N/h16H/q+1

InChI_3D 1S/C15H23N/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16/h5-6,8-9H,2-4,7,10-13H2,1H3/p+1

AuxInfo 1/1/N:10,11,12,13,1,2,14,3,4,7,15,9,8,5,6,16/F:m/rA:40cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;;s10;s11;s12;s13;s14;s8s9s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8295,7.3311,0;5.4821,6.3934,0;5.1348,5.4556,0;4.7874,4.5179,0;4.44,3.5802,0;4.0927,2.6424,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.2984,7.1574,0;6.0032,7.8,0;5.3606,7.5048,0;5.951,6.2197,0;5.0133,6.567,0;5.6036,5.2819,0;4.6659,5.6293,0;5.2563,4.3442,0;4.3185,4.6916,0;4.9089,3.4065,0;3.9712,3.7538,0;4.5615,2.4687,0;3.6238,2.8161,0;3.9768,.9121,0;

Duplicates CHEMBL5195213_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.sdf

Formula	C₁₅H₂₄N
MW	218.36
InChIKey	JVSSNMDTBPAWBH-WHPPLUIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
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	4.19
logP	3.7771
PSA	4.44
MR	75.6827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.3261
PM7_Total_Energy_ev	-2346.88201
PM7_Electronic_Energy_ev	-16514.06532
PM7_Dipole_Debye	2.00191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.964
PM7_LUMO_Energy_ev	-3.721
PM7_COSMO_Area_square_ang	289.97
PM7_COSMO_Volue_cubic_ang	306.09
PM7_Electron_Affinity_ev	3.721
PM7_Ionization_Energy_ev	12.964
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-8.3425
PM7_Electronigativity_ev	8.3425
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	7.529731283133182
OPENEYE_Name	(2~{R})-2-hexyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1ccc2c(c1)CC[NH+](C2)CCCCCC
Canonical_SMILES	CCCCCC[N@@H+]1CCc2c(C1)cccc2
InChI	1/C15H23N/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16/h5-6,8-9H,2-4,7,10-13H2,1H3/p+1/fC15H24N/h16H/q+1
InChI_3D	1S/C15H23N/c1-2-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13-16/h5-6,8-9H,2-4,7,10-13H2,1H3/p+1
AuxInfo	1/1/N:10,11,12,13,1,2,14,3,4,7,15,9,8,5,6,16/F:m/rA:40cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;;s10;s11;s12;s13;s14;s8s9s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8295,7.3311,0;5.4821,6.3934,0;5.1348,5.4556,0;4.7874,4.5179,0;4.44,3.5802,0;4.0927,2.6424,0;3.4848,1.0014,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.2984,7.1574,0;6.0032,7.8,0;5.3606,7.5048,0;5.951,6.2197,0;5.0133,6.567,0;5.6036,5.2819,0;4.6659,5.6293,0;5.2563,4.3442,0;4.3185,4.6916,0;4.9089,3.4065,0;3.9712,3.7538,0;4.5615,2.4687,0;3.6238,2.8161,0;3.9768,.9121,0;
Duplicates	CHEMBL5195213_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p7.sdf