CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197579 (2540460)

Formula C₂₀H₂₆N₂

MW 294.44

InChIKey KJSXRUNEAOPETH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 6.38

logP 6.0092

PSA 28.68

MR 97.0217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.12958

PM7_Total_Energy_ev -3180.37545

PM7_Electronic_Energy_ev -24502.03403

PM7_Dipole_Debye 2.80781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 366.14

PM7_COSMO_Volue_cubic_ang 402.95

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.6309948009130104

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

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

Canonical_SMILES CCCCCCCCCc1nccc2c1[nH]c1c2cccc1

InChI 1/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3

InChI_3D 1S/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3

AuxInfo 1/0/N:12,14,16,18,20,19,17,15,1,2,3,4,13,5,6,7,8,9,11,10,21,22/rA:48nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12;s13;s14;s15;s16;s17;s18s19;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/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;8.0098,7.7466,0;4.2571,2.6558,0;7.0585,8.055,0;4.5654,3.607,0;6.1073,8.3634,0;4.8738,4.5583,0;5.7989,7.4121,0;5.1822,5.5096,0;5.4905,6.4608,0;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;7.8556,7.271,0;8.164,8.2223,0;8.4854,7.5925,0;3.7814,2.8099,0;4.7327,2.5016,0;7.2127,8.5306,0;6.9044,7.5794,0;4.0898,3.7612,0;5.0411,3.4529,0;5.6316,8.5176,0;6.2615,8.839,0;4.3982,4.7125,0;5.3494,4.4041,0;5.3233,7.5663,0;6.2745,7.2579,0;5.6578,5.3554,0;4.7065,5.6638,0;5.0149,6.615,0;5.9662,6.3067,0;2.1548,2.5893,0;

Duplicates CHEMBL5197579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.sdf

Formula	C₂₀H₂₆N₂
MW	294.44
InChIKey	KJSXRUNEAOPETH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	6.38
logP	6.0092
PSA	28.68
MR	97.0217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.12958
PM7_Total_Energy_ev	-3180.37545
PM7_Electronic_Energy_ev	-24502.03403
PM7_Dipole_Debye	2.80781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	366.14
PM7_COSMO_Volue_cubic_ang	402.95
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.6309948009130104
OPENEYE_Name	1-nonyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCc1nccc2c1[nH]c1c2cccc1
InChI	1/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3
InChI_3D	1S/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3
AuxInfo	1/0/N:12,14,16,18,20,19,17,15,1,2,3,4,13,5,6,7,8,9,11,10,21,22/rA:48nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12;s13;s14;s15;s16;s17;s18s19;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/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;8.0098,7.7466,0;4.2571,2.6558,0;7.0585,8.055,0;4.5654,3.607,0;6.1073,8.3634,0;4.8738,4.5583,0;5.7989,7.4121,0;5.1822,5.5096,0;5.4905,6.4608,0;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;7.8556,7.271,0;8.164,8.2223,0;8.4854,7.5925,0;3.7814,2.8099,0;4.7327,2.5016,0;7.2127,8.5306,0;6.9044,7.5794,0;4.0898,3.7612,0;5.0411,3.4529,0;5.6316,8.5176,0;6.2615,8.839,0;4.3982,4.7125,0;5.3494,4.4041,0;5.3233,7.5663,0;6.2745,7.2579,0;5.6578,5.3554,0;4.7065,5.6638,0;5.0149,6.615,0;5.9662,6.3067,0;2.1548,2.5893,0;
Duplicates	CHEMBL5197579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197579.sdf