CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189990 (2532148)

Formula C₂₀H₂₁N₅O₂

MW 363.42

InChIKey UDGLYSKKNULXQB-QEEWTRONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.0565

PSA 95.15

MR 104.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.36892

PM7_Total_Energy_ev -4260.91094

PM7_Electronic_Energy_ev -32404.59927

PM7_Dipole_Debye 4.07892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 398.59

PM7_COSMO_Volue_cubic_ang 433.4

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.1984199394754538

OPENEYE_Name 1-[[4-(ethylaminocarbamoyl)phenyl]methyl]-3-(8-quinolyl)urea

SMILES c1cc2cccnc2c(c1)NC(=O)NCc3ccc(cc3)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)CNC(=O)Nc1cccc2c1nccc2

InChI 1/C20H21N5O2/c1-2-23-25-19(26)16-10-8-14(9-11-16)13-22-20(27)24-17-7-3-5-15-6-4-12-21-18(15)17/h3-12,23H,2,13H2,1H3,(H,25,26)(H2,22,24,27)/f/h22,24-25H

InChI_3D 1S/C20H21N5O2/c1-2-23-25-19(26)16-10-8-14(9-11-16)13-22-20(27)24-17-7-3-5-15-6-4-12-21-18(15)17/h3-12,23H,2,13H2,1H3,(H,25,26)(H2,22,24,27)

AuxInfo 1/1/N:18,20,1,2,3,4,9,7,8,5,6,10,19,13,11,12,15,14,16,17,21,24,25,22,23,26,27/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;s3s4;s5d6;s7d8;d11;d9s14;s12;;;s13;s18;d10s14;s15s17;s16;s17s19;s20s23;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;5.2127,5.0237,0;4.3452,6.5262,0;4.3422,4.5211,0;3.4747,6.0236,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;5.2098,6.0237,0;3.4688,5.0185,0;1.7414,1.0089,0;.8707,1.5185,0;6.0759,6.5237,0;1.7367,3.0185,0;6.9419,10.0237,0;2.6028,4.5185,0;6.9419,9.0237,0;2.6125,1.5125,0;.8707,2.5185,0;6.0759,7.5237,0;1.7367,4.0185,0;6.9419,8.0237,0;6.9419,6.0237,0;2.6028,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6461,4.7743,0;4.346,7.0262,0;4.3437,4.0211,0;3.0424,6.2749,0;-.4338,1.2576,0;3.9191,1.2491,0;6.4419,10.0237,0;7.4419,10.0237,0;6.9419,10.5237,0;2.8528,4.0855,0;2.3528,4.9515,0;7.4419,9.0237,0;6.4419,9.0237,0;.4377,2.7685,0;5.6428,7.7737,0;1.3037,4.2685,0;7.3749,7.7737,0;

Duplicates CHEMBL5189990

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.sdf

Formula	C₂₀H₂₁N₅O₂
MW	363.42
InChIKey	UDGLYSKKNULXQB-QEEWTRONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.0565
PSA	95.15
MR	104.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.36892
PM7_Total_Energy_ev	-4260.91094
PM7_Electronic_Energy_ev	-32404.59927
PM7_Dipole_Debye	4.07892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	398.59
PM7_COSMO_Volue_cubic_ang	433.4
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.1984199394754538
OPENEYE_Name	1-[[4-(ethylaminocarbamoyl)phenyl]methyl]-3-(8-quinolyl)urea
SMILES	c1cc2cccnc2c(c1)NC(=O)NCc3ccc(cc3)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)CNC(=O)Nc1cccc2c1nccc2
InChI	1/C20H21N5O2/c1-2-23-25-19(26)16-10-8-14(9-11-16)13-22-20(27)24-17-7-3-5-15-6-4-12-21-18(15)17/h3-12,23H,2,13H2,1H3,(H,25,26)(H2,22,24,27)/f/h22,24-25H
InChI_3D	1S/C20H21N5O2/c1-2-23-25-19(26)16-10-8-14(9-11-16)13-22-20(27)24-17-7-3-5-15-6-4-12-21-18(15)17/h3-12,23H,2,13H2,1H3,(H,25,26)(H2,22,24,27)
AuxInfo	1/1/N:18,20,1,2,3,4,9,7,8,5,6,10,19,13,11,12,15,14,16,17,21,24,25,22,23,26,27/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;s2;s3s4;s5d6;s7d8;d11;d9s14;s12;;;s13;s18;d10s14;s15s17;s16;s17s19;s20s23;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;5.2127,5.0237,0;4.3452,6.5262,0;4.3422,4.5211,0;3.4747,6.0236,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;5.2098,6.0237,0;3.4688,5.0185,0;1.7414,1.0089,0;.8707,1.5185,0;6.0759,6.5237,0;1.7367,3.0185,0;6.9419,10.0237,0;2.6028,4.5185,0;6.9419,9.0237,0;2.6125,1.5125,0;.8707,2.5185,0;6.0759,7.5237,0;1.7367,4.0185,0;6.9419,8.0237,0;6.9419,6.0237,0;2.6028,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6461,4.7743,0;4.346,7.0262,0;4.3437,4.0211,0;3.0424,6.2749,0;-.4338,1.2576,0;3.9191,1.2491,0;6.4419,10.0237,0;7.4419,10.0237,0;6.9419,10.5237,0;2.8528,4.0855,0;2.3528,4.9515,0;7.4419,9.0237,0;6.4419,9.0237,0;.4377,2.7685,0;5.6428,7.7737,0;1.3037,4.2685,0;7.3749,7.7737,0;
Duplicates	CHEMBL5189990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189990.sdf