CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195276 (2537973)

Formula C₂₂H₁₈N₂O

MW 326.4

InChIKey KBUFGDBFFSGYEG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

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 5.1

logP 5.7122

PSA 34.15

MR 102.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.86331

PM7_Total_Energy_ev -3611.43264

PM7_Electronic_Energy_ev -29167.58625

PM7_Dipole_Debye 1.88252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 330.5

PM7_COSMO_Volue_cubic_ang 410.46

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.898445056421279

OPENEYE_Name ~{N}-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine

SMILES c1ccc(cc1)Oc2cccc(c2)CNc3cc4ccccc4cn3

Canonical_SMILES c1ccc(cc1)Oc1cccc(c1)CNc1ncc2c(c1)cccc2

InChI 1/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)

AuxInfo 1/1/N:1,4,5,2,3,6,9,7,8,10,11,12,14,13,22,15,18,16,17,19,20,21,24,23,25/E:(2,3)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;;;d7s13;d8s15s16;s9d14;d10s11;d12s14;d13;s18;d15s21;s21s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s24;/rC:8.6736,-3.7983,0;;0,1.0089,0;7.8081,-3.2972,0;9.5431,-3.3044,0;6.9551,1.977,0;.8707,-.4993,0;.8707,1.5185,0;6.0884,1.4781,0;7.8123,-2.292,0;9.5473,-2.2992,0;7.8235,1.4708,0;2.6039,-.5053,0;6.9498,-.0281,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;6.0813,.4781,0;8.6819,-1.7879,0;7.8253,.4657,0;3.4805,-.0073,0;5.2125,-.017,0;3.4848,1.0014,0;4.3437,-.5122,0;8.6892,-.0379,0;8.6715,-4.2983,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3744,-3.546,0;9.9747,-3.5568,0;6.9564,2.477,0;.8712,-.9993,0;.8707,2.0185,0;5.6564,1.7299,0;7.3796,-2.0415,0;9.9821,-2.0523,0;8.2568,1.7203,0;2.6011,-1.0053,0;6.9462,-.5281,0;2.614,2.0125,0;5.4601,-.4514,0;4.965,.4174,0;4.3409,-1.0121,0;

Duplicates CHEMBL5195276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.sdf

Formula	C₂₂H₁₈N₂O
MW	326.4
InChIKey	KBUFGDBFFSGYEG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
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	5.1
logP	5.7122
PSA	34.15
MR	102.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.86331
PM7_Total_Energy_ev	-3611.43264
PM7_Electronic_Energy_ev	-29167.58625
PM7_Dipole_Debye	1.88252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	330.5
PM7_COSMO_Volue_cubic_ang	410.46
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.898445056421279
OPENEYE_Name	~{N}-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine
SMILES	c1ccc(cc1)Oc2cccc(c2)CNc3cc4ccccc4cn3
Canonical_SMILES	c1ccc(cc1)Oc1cccc(c1)CNc1ncc2c(c1)cccc2
InChI	1/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)
AuxInfo	1/1/N:1,4,5,2,3,6,9,7,8,10,11,12,14,13,22,15,18,16,17,19,20,21,24,23,25/E:(2,3)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;;;d7s13;d8s15s16;s9d14;d10s11;d12s14;d13;s18;d15s21;s21s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s24;/rC:8.6736,-3.7983,0;;0,1.0089,0;7.8081,-3.2972,0;9.5431,-3.3044,0;6.9551,1.977,0;.8707,-.4993,0;.8707,1.5185,0;6.0884,1.4781,0;7.8123,-2.292,0;9.5473,-2.2992,0;7.8235,1.4708,0;2.6039,-.5053,0;6.9498,-.0281,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;6.0813,.4781,0;8.6819,-1.7879,0;7.8253,.4657,0;3.4805,-.0073,0;5.2125,-.017,0;3.4848,1.0014,0;4.3437,-.5122,0;8.6892,-.0379,0;8.6715,-4.2983,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3744,-3.546,0;9.9747,-3.5568,0;6.9564,2.477,0;.8712,-.9993,0;.8707,2.0185,0;5.6564,1.7299,0;7.3796,-2.0415,0;9.9821,-2.0523,0;8.2568,1.7203,0;2.6011,-1.0053,0;6.9462,-.5281,0;2.614,2.0125,0;5.4601,-.4514,0;4.965,.4174,0;4.3409,-1.0121,0;
Duplicates	CHEMBL5195276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195276.sdf