CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190215_p0 (2532394)

Formula C₂₇H₃₀N₄O₂

MW 442.56

InChIKey WKAQPZTYGFHYEX-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.2657

PSA 66.37

MR 136.311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.83354

PM7_Total_Energy_ev -5055.37231

PM7_Electronic_Energy_ev -46375.59724

PM7_Dipole_Debye 6.2407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 479.67

PM7_COSMO_Volue_cubic_ang 555.83

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.8515982223658694

OPENEYE_Name 1-[2-(4-ethynylanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)indole-2-carboxamide

SMILES C#Cc1ccc(cc1)NC(=O)Cn2c3ccccc3cc2C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES C#Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/f/h28-29H

InChI_3D 1S/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)

AuxInfo 1/1/N:1,24,25,2,3,4,7,8,5,6,9,10,19,20,21,22,11,26,27,12,13,15,23,14,16,18,17,30,31,29,28,33,32/E:(2,3)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s4;d5;s6;;s2s5d6;d7s11;d8s13;s9d10;d11;s16;;;;s19;s20;s19s20;;;s18;s24s25;s14s16s26;s21s22s27;s15s18;s17s23;d17;d18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s31;/rC:4.1909,8.7273,0;3.8819,7.7763,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;2.6938,-.3125,0;3.5729,6.8252,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;2.6427,3.9622,0;4.7858,-.3636,0;4.7857,1.3684,0;4.29,3.4269,0;4.3454,9.2029,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;2.1536,3.8582,0;5.2858,-.3636,0;

Duplicates CHEMBL5190215_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.sdf

Formula	C₂₇H₃₀N₄O₂
MW	442.56
InChIKey	WKAQPZTYGFHYEX-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.2657
PSA	66.37
MR	136.311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.83354
PM7_Total_Energy_ev	-5055.37231
PM7_Electronic_Energy_ev	-46375.59724
PM7_Dipole_Debye	6.2407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	479.67
PM7_COSMO_Volue_cubic_ang	555.83
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.8515982223658694
OPENEYE_Name	1-[2-(4-ethynylanilino)-2-oxo-ethyl]-~{N}-(1-isopropyl-4-piperidyl)indole-2-carboxamide
SMILES	C#Cc1ccc(cc1)NC(=O)Cn2c3ccccc3cc2C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	C#Cc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)/f/h28-29H
InChI_3D	1S/C27H30N4O2/c1-4-20-9-11-22(12-10-20)28-26(32)18-31-24-8-6-5-7-21(24)17-25(31)27(33)29-23-13-15-30(16-14-23)19(2)3/h1,5-12,17,19,23H,13-16,18H2,2-3H3,(H,28,32)(H,29,33)
AuxInfo	1/1/N:1,24,25,2,3,4,7,8,5,6,9,10,19,20,21,22,11,26,27,12,13,15,23,14,16,18,17,30,31,29,28,33,32/E:(2,3)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;s4;d5;s6;;s2s5d6;d7s11;d8s13;s9d10;d11;s16;;;;s19;s20;s19s20;;;s18;s24s25;s14s16s26;s21s22s27;s15s18;s17s23;d17;d18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s31;/rC:4.1909,8.7273,0;3.8819,7.7763,0;;0,1.0058,0;4.2442,6.084,0;2.5941,6.6201,0;.868,-.4978,0;.868,1.5138,0;3.9336,5.128,0;2.2835,5.6641,0;2.6938,-.3125,0;3.5729,6.8252,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;3.2858,.5023,0;4.2858,.5024,0;3.3118,3.219,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;2.6427,3.9622,0;4.7858,-.3636,0;4.7857,1.3684,0;4.29,3.4269,0;4.3454,9.2029,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7331,6.1887,0;2.2601,6.9922,0;.8677,-.9978,0;.868,2.0138,0;4.2693,4.7574,0;1.7941,5.5616,0;2.8483,-.788,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;2.1536,3.8582,0;5.2858,-.3636,0;
Duplicates	CHEMBL5190215_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190215_p0.sdf