CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199601 (2542584)

Formula C₂₆H₂₁N₃O₂

MW 407.47

InChIKey POBMVNUXBIPZGA-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.2436

PSA 77.75

MR 122.32

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.087

PM7_Total_Energy_ev -4625.16581

PM7_Electronic_Energy_ev -42459.47282

PM7_Dipole_Debye 3.26129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 367.92

PM7_COSMO_Volue_cubic_ang 501.64

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.7092326183917095

OPENEYE_Name 3-benzoyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]-1~{H}-indole-5-carboxamide

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCCc4c[nH]c5c4cccc5

Canonical_SMILES O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2

InChI 1/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31)/f/h27H

InChI_3D 1S/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,10,9,11,25,26,12,14,13,17,18,20,15,16,19,21,22,23,24,29,28,27,30,31/E:(2,3)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;;;d6;s12;d7s8;s9d12;d13s16;d14s15;d10s15;s11d16;s17s19;s18;s20;s25;s13s22;s14s21;s24s26;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;/rC:10.5956,-6.8921,0;;9.7317,-7.3959,0;10.597,-5.8921,0;0,1.0058,0;.868,-.4978,0;8.8604,-6.8945,0;9.7258,-5.3907,0;4.2359,-5.0731,0;.868,1.5138,0;4.5423,-6.031,0;5.8863,-4.5342,0;7.0171,-6.8937,0;3.2858,.5023,0;1.736,-.0012,0;6.2003,-5.4837,0;8.853,-5.8894,0;4.9078,-4.3247,0;7.121,-5.8919,0;2.6938,-.3125,0;1.736,1.0058,0;5.5276,-6.2329,0;7.9863,-5.3907,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;6.0324,-7.1043,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.9849,-4.3907,0;5.268,-2.6306,0;11.0289,-7.1415,0;-.4327,-.2506,0;9.7331,-7.8959,0;11.03,-5.6421,0;-.4337,1.2545,0;.8677,-.9978,0;8.4285,-7.1464,0;9.7265,-4.8907,0;3.7469,-4.9684,0;.868,2.0138,0;4.2083,-6.4031,0;6.2201,-4.162,0;7.3891,-7.2278,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.8297,-7.5614,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates CHEMBL5199601

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.sdf

Formula	C₂₆H₂₁N₃O₂
MW	407.47
InChIKey	POBMVNUXBIPZGA-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.2436
PSA	77.75
MR	122.32
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.087
PM7_Total_Energy_ev	-4625.16581
PM7_Electronic_Energy_ev	-42459.47282
PM7_Dipole_Debye	3.26129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	367.92
PM7_COSMO_Volue_cubic_ang	501.64
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.7092326183917095
OPENEYE_Name	3-benzoyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]-1~{H}-indole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCCc4c[nH]c5c4cccc5
Canonical_SMILES	O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
InChI	1/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31)/f/h27H
InChI_3D	1S/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,10,9,11,25,26,12,14,13,17,18,20,15,16,19,21,22,23,24,29,28,27,30,31/E:(2,3)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;;;d6;s12;d7s8;s9d12;d13s16;d14s15;d10s15;s11d16;s17s19;s18;s20;s25;s13s22;s14s21;s24s26;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;/rC:10.5956,-6.8921,0;;9.7317,-7.3959,0;10.597,-5.8921,0;0,1.0058,0;.868,-.4978,0;8.8604,-6.8945,0;9.7258,-5.3907,0;4.2359,-5.0731,0;.868,1.5138,0;4.5423,-6.031,0;5.8863,-4.5342,0;7.0171,-6.8937,0;3.2858,.5023,0;1.736,-.0012,0;6.2003,-5.4837,0;8.853,-5.8894,0;4.9078,-4.3247,0;7.121,-5.8919,0;2.6938,-.3125,0;1.736,1.0058,0;5.5276,-6.2329,0;7.9863,-5.3907,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;6.0324,-7.1043,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.9849,-4.3907,0;5.268,-2.6306,0;11.0289,-7.1415,0;-.4327,-.2506,0;9.7331,-7.8959,0;11.03,-5.6421,0;-.4337,1.2545,0;.8677,-.9978,0;8.4285,-7.1464,0;9.7265,-4.8907,0;3.7469,-4.9684,0;.868,2.0138,0;4.2083,-6.4031,0;6.2201,-4.162,0;7.3891,-7.2278,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.8297,-7.5614,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	CHEMBL5199601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.sdf