CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190283 (2532474)

Formula C₂₅H₂₀N₂O

MW 364.45

InChIKey OVWSJXVKEPCOLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

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 5.78

logP 6.2936

PSA 37.91

MR 114.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.20556

PM7_Total_Energy_ev -4006.93861

PM7_Electronic_Energy_ev -34906.88215

PM7_Dipole_Debye 3.11242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 352.53

PM7_COSMO_Volue_cubic_ang 454.44

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.70112184046742

OPENEYE_Name 3-[2-(3-phenoxyphenyl)ethyl]-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc(cc1)Oc2cccc(c2)CCc3cc4c5ccccc5[nH]c4cn3

Canonical_SMILES c1ccc(cc1)Oc1cccc(c1)CCc1ncc2c(c1)c1ccccc1[nH]2

InChI 1/C25H20N2O/c1-2-8-20(9-3-1)28-21-10-6-7-18(15-21)13-14-19-16-23-22-11-4-5-12-24(22)27-25(23)17-26-19/h1-12,15-17,27H,13-14H2

InChI_3D 1S/C25H20N2O/c1-2-8-20(9-3-1)28-21-10-6-7-18(15-21)13-14-19-16-23-22-11-4-5-12-24(22)27-25(23)17-26-19/h1-12,15-17,27H,13-14H2

AuxInfo 1/0/N:1,4,5,2,3,6,8,10,11,12,7,9,24,25,14,13,15,18,23,21,22,16,17,19,20,26,27,28/E:(2,3)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s3;s4;d5;s6;;;;d7;d13s16;s8d14;d9s16;d15s17;d10s11;d12s14;s13;s18;s23s24;s15d23;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s27;/rC:2.6887,-5.6722,0;;-.3143,.9606,0;2.9942,-4.72,0;3.3563,-6.4168,0;7.9661,-2.7641,0;.9816,-.2059,0;7.2941,-2.0235,0;.3605,1.7075,0;3.9772,-4.5102,0;4.3394,-6.207,0;7.6563,-3.7204,0;3.3258,-.2052,0;6.0057,-3.1856,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;6.3155,-2.2294,0;1.3429,1.4971,0;2.9705,1.497,0;4.6548,-5.2526,0;6.6745,-3.936,0;4.3095,.0013,0;5.6469,-1.4858,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;6.3663,-4.8873,0;2.1997,-5.7766,0;-.3337,-.3724,0;-.8034,1.0645,0;2.6588,-4.3492,0;3.2015,-6.8922,0;8.4549,-2.659,0;1.1369,-.6812,0;7.4482,-1.5478,0;.2068,2.1833,0;4.1299,-4.0341,0;4.6732,-6.5792,0;7.9922,-4.0907,0;3.1701,-.6803,0;5.5164,-3.2885,0;4.1029,2.1801,0;5.2751,-1.8201,0;6.0186,-1.1515,0;5.35,-.4079,0;4.6064,-1.0766,0;2.1548,2.5893,0;

Duplicates CHEMBL5190283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.sdf

Formula	C₂₅H₂₀N₂O
MW	364.45
InChIKey	OVWSJXVKEPCOLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
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	5.78
logP	6.2936
PSA	37.91
MR	114.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.20556
PM7_Total_Energy_ev	-4006.93861
PM7_Electronic_Energy_ev	-34906.88215
PM7_Dipole_Debye	3.11242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	352.53
PM7_COSMO_Volue_cubic_ang	454.44
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.70112184046742
OPENEYE_Name	3-[2-(3-phenoxyphenyl)ethyl]-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc(cc1)Oc2cccc(c2)CCc3cc4c5ccccc5[nH]c4cn3
Canonical_SMILES	c1ccc(cc1)Oc1cccc(c1)CCc1ncc2c(c1)c1ccccc1[nH]2
InChI	1/C25H20N2O/c1-2-8-20(9-3-1)28-21-10-6-7-18(15-21)13-14-19-16-23-22-11-4-5-12-24(22)27-25(23)17-26-19/h1-12,15-17,27H,13-14H2
InChI_3D	1S/C25H20N2O/c1-2-8-20(9-3-1)28-21-10-6-7-18(15-21)13-14-19-16-23-22-11-4-5-12-24(22)27-25(23)17-26-19/h1-12,15-17,27H,13-14H2
AuxInfo	1/0/N:1,4,5,2,3,6,8,10,11,12,7,9,24,25,14,13,15,18,23,21,22,16,17,19,20,26,27,28/E:(2,3)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s3;s4;d5;s6;;;;d7;d13s16;s8d14;d9s16;d15s17;d10s11;d12s14;s13;s18;s23s24;s15d23;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s27;/rC:2.6887,-5.6722,0;;-.3143,.9606,0;2.9942,-4.72,0;3.3563,-6.4168,0;7.9661,-2.7641,0;.9816,-.2059,0;7.2941,-2.0235,0;.3605,1.7075,0;3.9772,-4.5102,0;4.3394,-6.207,0;7.6563,-3.7204,0;3.3258,-.2052,0;6.0057,-3.1856,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;6.3155,-2.2294,0;1.3429,1.4971,0;2.9705,1.497,0;4.6548,-5.2526,0;6.6745,-3.936,0;4.3095,.0013,0;5.6469,-1.4858,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;6.3663,-4.8873,0;2.1997,-5.7766,0;-.3337,-.3724,0;-.8034,1.0645,0;2.6588,-4.3492,0;3.2015,-6.8922,0;8.4549,-2.659,0;1.1369,-.6812,0;7.4482,-1.5478,0;.2068,2.1833,0;4.1299,-4.0341,0;4.6732,-6.5792,0;7.9922,-4.0907,0;3.1701,-.6803,0;5.5164,-3.2885,0;4.1029,2.1801,0;5.2751,-1.8201,0;6.0186,-1.1515,0;5.35,-.4079,0;4.6064,-1.0766,0;2.1548,2.5893,0;
Duplicates	CHEMBL5190283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190283.sdf