CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195213_p0 (2537897)

Formula C₁₅H₂₃N

MW 217.35

InChIKey JVSSNMDTBPAWBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

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 4.19

logP 3.5629

PSA 3.24

MR 74.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.68234

PM7_Total_Energy_ev -2339.46162

PM7_Electronic_Energy_ev -16156.67206

PM7_Dipole_Debye 1.88808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 288.21

PM7_COSMO_Volue_cubic_ang 302.44

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 1.9397782946163162

OPENEYE_Name (2~{R})-2-hexyl-3,4-dihydro-1~{H}-isoquinoline

SMILES c1ccc2c(c1)CCN(C2)CCCCCC

Canonical_SMILES CCCCCCN1CCc2c(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

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

AuxInfo 1/0/N:10,11,12,13,1,2,14,3,4,7,15,9,8,5,6,16/rA:39cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.6969,3.9736,0;7.8282,3.4783,0;6.9595,2.9829,0;6.0908,2.4875,0;5.2222,1.9921,0;4.3535,1.4968,0;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;8.9446,3.5393,0;8.4492,4.408,0;9.1312,4.2213,0;7.5805,3.9126,0;8.0759,3.0439,0;6.7118,3.4172,0;7.2072,2.5486,0;5.8432,2.9219,0;6.3385,2.0532,0;4.9745,2.4265,0;5.4698,1.5578,0;4.6012,1.0624,0;4.1058,1.9311,0;

Duplicates CHEMBL5195213_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.sdf

Formula	C₁₅H₂₃N
MW	217.35
InChIKey	JVSSNMDTBPAWBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
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	4.19
logP	3.5629
PSA	3.24
MR	74.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.68234
PM7_Total_Energy_ev	-2339.46162
PM7_Electronic_Energy_ev	-16156.67206
PM7_Dipole_Debye	1.88808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	288.21
PM7_COSMO_Volue_cubic_ang	302.44
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	1.9397782946163162
OPENEYE_Name	(2~{R})-2-hexyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1ccc2c(c1)CCN(C2)CCCCCC
Canonical_SMILES	CCCCCCN1CCc2c(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
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
AuxInfo	1/0/N:10,11,12,13,1,2,14,3,4,7,15,9,8,5,6,16/rA:39cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.6969,3.9736,0;7.8282,3.4783,0;6.9595,2.9829,0;6.0908,2.4875,0;5.2222,1.9921,0;4.3535,1.4968,0;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;8.9446,3.5393,0;8.4492,4.408,0;9.1312,4.2213,0;7.5805,3.9126,0;8.0759,3.0439,0;6.7118,3.4172,0;7.2072,2.5486,0;5.8432,2.9219,0;6.3385,2.0532,0;4.9745,2.4265,0;5.4698,1.5578,0;4.6012,1.0624,0;4.1058,1.9311,0;
Duplicates	CHEMBL5195213_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195213_p0.sdf