CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195814 (2538547)

Formula C₂₀H₂₆N₂O

MW 310.44

InChIKey TUONBNISMJVFEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.6277

PSA 37.91

MR 98.7067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.45235

PM7_Total_Energy_ev -3475.17588

PM7_Electronic_Energy_ev -27153.52416

PM7_Dipole_Debye 3.7206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 372.48

PM7_COSMO_Volue_cubic_ang 413.45

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 2.688264446747862

OPENEYE_Name 7-methoxy-4-octyl-3~{H}-pyrrolo[2,3-c]quinoline

SMILES c1cc(cc2c1c3cc[nH]c3c(n2)CCCCCCCC)OC

Canonical_SMILES CCCCCCCCc1nc2cc(OC)ccc2c2c1[nH]cc2

InChI 1/C20H26N2O/c1-3-4-5-6-7-8-9-18-20-17(12-13-21-20)16-11-10-15(23-2)14-19(16)22-18/h10-14,21H,3-9H2,1-2H3

InChI_3D 1S/C20H26N2O/c1-3-4-5-6-7-8-9-18-20-17(12-13-21-20)16-11-10-15(23-2)14-19(16)22-18/h10-14,21H,3-9H2,1-2H3

AuxInfo 1/0/N:12,13,15,17,19,20,18,16,14,2,1,3,5,4,10,6,7,11,8,9,22,21,23/rA:49nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d6;s4s6;s7;s2d4;d9;;;s11;s12;s14;s15;s16;s17;s18s19;d8s11;s5s9;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;10.4043,-3.9955,0;-.8639,-1.5012,0;4.341,-.4975,0;9.5381,-3.4958,0;5.2072,-.9972,0;8.6719,-2.9961,0;6.0734,-1.4969,0;7.8058,-2.4964,0;6.9396,-1.9966,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;.8679,2.0134,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;10.1545,-4.4286,0;10.6542,-3.5624,0;10.8374,-4.2454,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.0911,-.9306,0;4.5908,-.0644,0;9.788,-3.0627,0;9.2883,-3.9289,0;4.9573,-1.4303,0;5.457,-.5641,0;8.9218,-2.563,0;8.4221,-3.4292,0;5.8235,-1.93,0;6.3232,-1.0638,0;8.0556,-2.0633,0;7.5559,-2.9295,0;6.6897,-2.4297,0;7.1894,-1.5636,0;4.7127,1.5719,0;

Duplicates CHEMBL5195814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.sdf

Formula	C₂₀H₂₆N₂O
MW	310.44
InChIKey	TUONBNISMJVFEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.6277
PSA	37.91
MR	98.7067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.45235
PM7_Total_Energy_ev	-3475.17588
PM7_Electronic_Energy_ev	-27153.52416
PM7_Dipole_Debye	3.7206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	372.48
PM7_COSMO_Volue_cubic_ang	413.45
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	2.688264446747862
OPENEYE_Name	7-methoxy-4-octyl-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1cc(cc2c1c3cc[nH]c3c(n2)CCCCCCCC)OC
Canonical_SMILES	CCCCCCCCc1nc2cc(OC)ccc2c2c1[nH]cc2
InChI	1/C20H26N2O/c1-3-4-5-6-7-8-9-18-20-17(12-13-21-20)16-11-10-15(23-2)14-19(16)22-18/h10-14,21H,3-9H2,1-2H3
InChI_3D	1S/C20H26N2O/c1-3-4-5-6-7-8-9-18-20-17(12-13-21-20)16-11-10-15(23-2)14-19(16)22-18/h10-14,21H,3-9H2,1-2H3
AuxInfo	1/0/N:12,13,15,17,19,20,18,16,14,2,1,3,5,4,10,6,7,11,8,9,22,21,23/rA:49nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d6;s4s6;s7;s2d4;d9;;;s11;s12;s14;s15;s16;s17;s18s19;d8s11;s5s9;s10s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;10.4043,-3.9955,0;-.8639,-1.5012,0;4.341,-.4975,0;9.5381,-3.4958,0;5.2072,-.9972,0;8.6719,-2.9961,0;6.0734,-1.4969,0;7.8058,-2.4964,0;6.9396,-1.9966,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;.8679,2.0134,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;10.1545,-4.4286,0;10.6542,-3.5624,0;10.8374,-4.2454,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.0911,-.9306,0;4.5908,-.0644,0;9.788,-3.0627,0;9.2883,-3.9289,0;4.9573,-1.4303,0;5.457,-.5641,0;8.9218,-2.563,0;8.4221,-3.4292,0;5.8235,-1.93,0;6.3232,-1.0638,0;8.0556,-2.0633,0;7.5559,-2.9295,0;6.6897,-2.4297,0;7.1894,-1.5636,0;4.7127,1.5719,0;
Duplicates	CHEMBL5195814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195814.sdf