CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105954_p0 (6223)

Formula C₂₆H₂₃N₃O₂

MW 409.49

InChIKey FFFAVVFHLJSPNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.16728

PSA 58.26

MR 125.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.74405

PM7_Total_Energy_ev -4650.9359

PM7_Electronic_Energy_ev -40456.77288

PM7_Dipole_Debye 5.77265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 428.11

PM7_COSMO_Volue_cubic_ang 500.79

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.684956603131382

OPENEYE_Name 4-[1-(2-morpholinoethyl)indole-3-carbonyl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5

Canonical_SMILES N#Cc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCN1CCOCC1

InChI 1/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2

InChI_3D 1S/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2

AuxInfo 1/0/N:2,3,4,5,7,8,9,11,6,10,26,25,21,22,23,24,1,12,13,14,15,16,17,18,19,20,27,29,28,30,31/E:(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;s6;s5;;s1d6;d7s13;d8s14;d9;d10s15;d12s16;d11s16;s17s18;;;s21;s22;;s25;t1;s12s19s25;s21s22s26;d20;s23s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:6.9252,-2.1032,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.581,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.9477,-1.8925,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;3.0028,2.268,0;3.3118,3.219,0;7.9028,-2.3139,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL105954_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.sdf

Formula	C₂₆H₂₃N₃O₂
MW	409.49
InChIKey	FFFAVVFHLJSPNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.16728
PSA	58.26
MR	125.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.74405
PM7_Total_Energy_ev	-4650.9359
PM7_Electronic_Energy_ev	-40456.77288
PM7_Dipole_Debye	5.77265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	428.11
PM7_COSMO_Volue_cubic_ang	500.79
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.684956603131382
OPENEYE_Name	4-[1-(2-morpholinoethyl)indole-3-carbonyl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCN1CCOCC1
InChI	1/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2
InChI_3D	1S/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2
AuxInfo	1/0/N:2,3,4,5,7,8,9,11,6,10,26,25,21,22,23,24,1,12,13,14,15,16,17,18,19,20,27,29,28,30,31/E:(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;s6;s5;;s1d6;d7s13;d8s14;d9;d10s15;d12s16;d11s16;s17s18;;;s21;s22;;s25;t1;s12s19s25;s21s22s26;d20;s23s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:6.9252,-2.1032,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.581,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.9477,-1.8925,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;3.0028,2.268,0;3.3118,3.219,0;7.9028,-2.3139,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL105954_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p0.sdf