CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193543_p0 (2536046)

Formula C₂₁H₂₆N₆O

MW 378.48

InChIKey SWJBOCUIFVQHBW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.17798

PSA 85.15

MR 115.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.4358

PM7_Total_Energy_ev -4341.95723

PM7_Electronic_Energy_ev -37166.1872

PM7_Dipole_Debye 9.11308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 405.68

PM7_COSMO_Volue_cubic_ang 472.96

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 3.5191079000143244

OPENEYE_Name (3~{R},4~{R})-1-(8-cyanoquinoxalin-5-yl)-4-methyl-~{N}-(1-methyl-4-piperidyl)pyrrolidine-3-carboxamide

SMILES C(#N)c1ccc(c2c1nccn2)N3CC(C(C3)C)C(=O)NC4CCN(CC4)C

Canonical_SMILES N#Cc1ccc(c2c1nccn2)N1C[C@@H]([C@H](C1)C(=O)NC1CCN(CC1)C)C

InChI 1/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/t14-,17-/m0/s1

AuxInfo 1/1/N:20,21,2,3,11,12,4,5,13,14,1,16,15,18,6,19,17,9,7,8,10,22,23,24,27,26,25,28/E:(5,6)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s1s2;d6;s7;s3d8;;;;s11;s12;;;s10s15;s16s17;s11s12;s18;;t1;d4s7;d5s8;s9s15s16;s13s14s21;s10s19;d10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s27;/rC:.8679,1.5078,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;2.349,-4.2505,0;4.8423,-4.2411,0;4.0247,-2.7108,0;5.7289,-3.7675,0;4.9113,-2.2372,0;1.6756,-3.0933,0;.0558,-3.0953,0;1.3702,-4.0455,0;.3687,-4.0467,0;3.9947,-3.7104,0;-1.342,-4.4154,0;6.6499,-2.2918,0;.8679,2.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;.8676,-2.5035,0;5.7679,-2.7631,0;3.0159,-3.5054,0;2.6608,-5.2007,0;-.4337,.2487,0;-.4327,-1.2563,0;3.9064,.2523,0;3.9078,-1.2536,0;4.5077,-4.6127,0;5.1505,-4.6348,0;3.8688,-2.2358,0;3.5298,-2.7824,0;5.8834,-4.243,0;6.2241,-3.6988,0;5.2437,-1.8636,0;4.6019,-1.8444,0;2.1327,-3.2959,0;1.9257,-2.6604,0;-.1952,-2.6628,0;-.4004,-3.3,0;1.319,-4.5429,0;.422,-4.5439,0;3.8079,-4.1742,0;-1.4473,-3.9266,0;-1.2367,-4.9041,0;-1.8308,-4.5207,0;6.8855,-2.7328,0;6.4143,-1.8508,0;7.0909,-2.0562,0;2.86,-3.0303,0;

Duplicates CHEMBL5193543_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.sdf

Formula	C₂₁H₂₆N₆O
MW	378.48
InChIKey	SWJBOCUIFVQHBW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.17798
PSA	85.15
MR	115.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.4358
PM7_Total_Energy_ev	-4341.95723
PM7_Electronic_Energy_ev	-37166.1872
PM7_Dipole_Debye	9.11308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	405.68
PM7_COSMO_Volue_cubic_ang	472.96
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	3.5191079000143244
OPENEYE_Name	(3~{R},4~{R})-1-(8-cyanoquinoxalin-5-yl)-4-methyl-~{N}-(1-methyl-4-piperidyl)pyrrolidine-3-carboxamide
SMILES	C(#N)c1ccc(c2c1nccn2)N3CC(C(C3)C)C(=O)NC4CCN(CC4)C
Canonical_SMILES	N#Cc1ccc(c2c1nccn2)N1C[C@@H]([C@H](C1)C(=O)NC1CCN(CC1)C)C
InChI	1/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/t14-,17-/m0/s1
AuxInfo	1/1/N:20,21,2,3,11,12,4,5,13,14,1,16,15,18,6,19,17,9,7,8,10,22,23,24,27,26,25,28/E:(5,6)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s1s2;d6;s7;s3d8;;;;s11;s12;;;s10s15;s16s17;s11s12;s18;;t1;d4s7;d5s8;s9s15s16;s13s14s21;s10s19;d10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s27;/rC:.8679,1.5078,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;2.349,-4.2505,0;4.8423,-4.2411,0;4.0247,-2.7108,0;5.7289,-3.7675,0;4.9113,-2.2372,0;1.6756,-3.0933,0;.0558,-3.0953,0;1.3702,-4.0455,0;.3687,-4.0467,0;3.9947,-3.7104,0;-1.342,-4.4154,0;6.6499,-2.2918,0;.8679,2.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;.8676,-2.5035,0;5.7679,-2.7631,0;3.0159,-3.5054,0;2.6608,-5.2007,0;-.4337,.2487,0;-.4327,-1.2563,0;3.9064,.2523,0;3.9078,-1.2536,0;4.5077,-4.6127,0;5.1505,-4.6348,0;3.8688,-2.2358,0;3.5298,-2.7824,0;5.8834,-4.243,0;6.2241,-3.6988,0;5.2437,-1.8636,0;4.6019,-1.8444,0;2.1327,-3.2959,0;1.9257,-2.6604,0;-.1952,-2.6628,0;-.4004,-3.3,0;1.319,-4.5429,0;.422,-4.5439,0;3.8079,-4.1742,0;-1.4473,-3.9266,0;-1.2367,-4.9041,0;-1.8308,-4.5207,0;6.8855,-2.7328,0;6.4143,-1.8508,0;7.0909,-2.0562,0;2.86,-3.0303,0;
Duplicates	CHEMBL5193543_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p0.sdf