CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100243 (263)

Formula C₁₉H₂₇NO

MW 285.43

InChIKey BVPDQHBXLLRDRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 5.6236

PSA 33.12

MR 91.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.23858

PM7_Total_Energy_ev -3180.312

PM7_Electronic_Energy_ev -23524.48948

PM7_Dipole_Debye 3.34543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 390.54

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.9125618569958847

OPENEYE_Name 4-decylquinolin-8-ol

SMILES c1cc2c(ccnc2c(c1)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccnc2c1cccc2O

InChI 1/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3

InChI_3D 1S/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3

AuxInfo 1/0/N:10,12,14,16,18,19,17,15,13,1,11,2,3,4,5,7,6,9,8,20,21/rA:48nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4d6;s6;d3s8;;s7;s10;s11;s12;s13;s14;s15;s16;s17s18;s5d8;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;2.5481,-10.5051,0;2.5983,-1.5053,0;2.5537,-9.5052,0;2.5927,-2.5053,0;2.5593,-8.5052,0;2.5872,-3.5053,0;2.5649,-7.5052,0;2.5816,-4.5052,0;2.5704,-6.5052,0;2.576,-5.5052,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0482,-10.5024,0;3.0481,-10.5079,0;2.5454,-11.0051,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0537,-9.5079,0;2.0537,-9.5024,0;2.0928,-2.5025,0;3.0927,-2.5081,0;3.0593,-8.508,0;2.0593,-8.5024,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.0649,-7.508,0;2.0649,-7.5024,0;2.0816,-4.5025,0;3.0816,-4.508,0;3.0704,-6.508,0;2.0705,-6.5024,0;2.076,-5.5024,0;3.076,-5.508,0;.4377,2.7685,0;

Duplicates CHEMBL100243

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.sdf

Formula	C₁₉H₂₇NO
MW	285.43
InChIKey	BVPDQHBXLLRDRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	5.6236
PSA	33.12
MR	91.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.23858
PM7_Total_Energy_ev	-3180.312
PM7_Electronic_Energy_ev	-23524.48948
PM7_Dipole_Debye	3.34543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	390.54
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.9125618569958847
OPENEYE_Name	4-decylquinolin-8-ol
SMILES	c1cc2c(ccnc2c(c1)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccnc2c1cccc2O
InChI	1/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3
InChI_3D	1S/C19H27NO/c1-2-3-4-5-6-7-8-9-11-16-14-15-20-19-17(16)12-10-13-18(19)21/h10,12-15,21H,2-9,11H2,1H3
AuxInfo	1/0/N:10,12,14,16,18,19,17,15,13,1,11,2,3,4,5,7,6,9,8,20,21/rA:48nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4d6;s6;d3s8;;s7;s10;s11;s12;s13;s14;s15;s16;s17s18;s5d8;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;2.5481,-10.5051,0;2.5983,-1.5053,0;2.5537,-9.5052,0;2.5927,-2.5053,0;2.5593,-8.5052,0;2.5872,-3.5053,0;2.5649,-7.5052,0;2.5816,-4.5052,0;2.5704,-6.5052,0;2.576,-5.5052,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0482,-10.5024,0;3.0481,-10.5079,0;2.5454,-11.0051,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0537,-9.5079,0;2.0537,-9.5024,0;2.0928,-2.5025,0;3.0927,-2.5081,0;3.0593,-8.508,0;2.0593,-8.5024,0;2.0872,-3.5025,0;3.0872,-3.508,0;3.0649,-7.508,0;2.0649,-7.5024,0;2.0816,-4.5025,0;3.0816,-4.508,0;3.0704,-6.508,0;2.0705,-6.5024,0;2.076,-5.5024,0;3.076,-5.508,0;.4377,2.7685,0;
Duplicates	CHEMBL100243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100243.sdf