CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186611 (2528467)

Formula C₁₆H₁₈N₂

MW 238.33

InChIKey CMUQHWHPDZOYOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.4488

PSA 28.68

MR 77.7937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.98952

PM7_Total_Energy_ev -2580.55926

PM7_Electronic_Energy_ev -17929.25144

PM7_Dipole_Debye 2.88013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 289.74

PM7_COSMO_Volue_cubic_ang 307.85

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.6420720446473873

OPENEYE_Name 1-pentyl-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)CCCCC

Canonical_SMILES CCCCCc1nccc2c1[nH]c1c2cccc1

InChI 1/C16H18N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,10-11,18H,2-4,9H2,1H3

InChI_3D 1S/C16H18N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,10-11,18H,2-4,9H2,1H3

AuxInfo 1/0/N:12,14,16,15,1,2,3,4,13,5,6,7,8,9,11,10,17,18/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12;s13;s14s15;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;5.4905,6.4608,0;4.2571,2.6558,0;5.1822,5.5096,0;4.5654,3.607,0;4.8738,4.5583,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.0149,6.615,0;5.9662,6.3067,0;5.6447,6.9365,0;3.7814,2.8099,0;4.7327,2.5016,0;4.7065,5.6638,0;5.6578,5.3554,0;4.0898,3.7612,0;5.0411,3.4529,0;4.3982,4.7125,0;5.3494,4.4041,0;2.1548,2.5893,0;

Duplicates CHEMBL5186611

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.sdf

Formula	C₁₆H₁₈N₂
MW	238.33
InChIKey	CMUQHWHPDZOYOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.4488
PSA	28.68
MR	77.7937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.98952
PM7_Total_Energy_ev	-2580.55926
PM7_Electronic_Energy_ev	-17929.25144
PM7_Dipole_Debye	2.88013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	289.74
PM7_COSMO_Volue_cubic_ang	307.85
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.6420720446473873
OPENEYE_Name	1-pentyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CCCCC
Canonical_SMILES	CCCCCc1nccc2c1[nH]c1c2cccc1
InChI	1/C16H18N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,10-11,18H,2-4,9H2,1H3
InChI_3D	1S/C16H18N2/c1-2-3-4-9-15-16-13(10-11-17-15)12-7-5-6-8-14(12)18-16/h5-8,10-11,18H,2-4,9H2,1H3
AuxInfo	1/0/N:12,14,16,15,1,2,3,4,13,5,6,7,8,9,11,10,17,18/rA:36nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12;s13;s14s15;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;5.4905,6.4608,0;4.2571,2.6558,0;5.1822,5.5096,0;4.5654,3.607,0;4.8738,4.5583,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;5.0149,6.615,0;5.9662,6.3067,0;5.6447,6.9365,0;3.7814,2.8099,0;4.7327,2.5016,0;4.7065,5.6638,0;5.6578,5.3554,0;4.0898,3.7612,0;5.0411,3.4529,0;4.3982,4.7125,0;5.3494,4.4041,0;2.1548,2.5893,0;
Duplicates	CHEMBL5186611
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186611.sdf