CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105694 (5910)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey NABKTWDKRIJFCK-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.3674

PSA 54.02

MR 99.8514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.5891

PM7_Total_Energy_ev -3594.05343

PM7_Electronic_Energy_ev -26453.13306

PM7_Dipole_Debye 2.94486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 367.94

PM7_COSMO_Volue_cubic_ang 395.92

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.2148561441247647

OPENEYE_Name 1-(4-butylphenyl)-3-(5-isoquinolyl)urea

SMILES c1cc2cnccc2c(c1)NC(=O)Nc3ccc(cc3)CCCC

Canonical_SMILES CCCCc1ccc(cc1)NC(=O)Nc1cccc2c1ccnc2

InChI 1/C20H21N3O/c1-2-3-5-15-8-10-17(11-9-15)22-20(24)23-19-7-4-6-16-14-21-13-12-18(16)19/h4,6-14H,2-3,5H2,1H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C20H21N3O/c1-2-3-5-15-8-10-17(11-9-15)22-20(24)23-19-7-4-6-16-14-21-13-12-18(16)19/h4,6-14H,2-3,5H2,1H3,(H2,22,23,24)

AuxInfo 1/1/N:17,19,20,1,18,2,5,3,4,6,7,8,9,10,13,11,14,12,15,16,21,22,23,24/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;s6d7;d5s12;;;s13;s17;s18s19;s9d10;s14s16;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-1.733,-5.0098,0;-2.6021,-3.5082,0;;-.863,-4.5063,0;-1.7321,-3.0047,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5981,-4.5082,0;-.8581,-3.5011,0;.8707,-.4993,0;.0063,-2.0002,0;-6.0601,-6.5119,0;-3.4636,-5.0091,0;-5.1946,-6.011,0;-4.3291,-5.5101,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-1.7332,-5.5098,0;-3.0357,-3.2593,0;-.4326,-.2506,0;-.4305,-4.7571,0;-1.7341,-2.5047,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.8096,-6.9447,0;-6.3106,-6.0792,0;-6.4928,-6.7624,0;-3.2132,-5.4419,0;-3.7141,-4.5764,0;-5.4451,-5.5782,0;-4.9441,-6.4437,0;-4.0786,-5.9428,0;-4.5796,-5.0773,0;.4406,-3.2498,0;1.305,-1.7488,0;

Duplicates CHEMBL105694

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	NABKTWDKRIJFCK-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.3674
PSA	54.02
MR	99.8514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.5891
PM7_Total_Energy_ev	-3594.05343
PM7_Electronic_Energy_ev	-26453.13306
PM7_Dipole_Debye	2.94486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	367.94
PM7_COSMO_Volue_cubic_ang	395.92
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.2148561441247647
OPENEYE_Name	1-(4-butylphenyl)-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)Nc3ccc(cc3)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)NC(=O)Nc1cccc2c1ccnc2
InChI	1/C20H21N3O/c1-2-3-5-15-8-10-17(11-9-15)22-20(24)23-19-7-4-6-16-14-21-13-12-18(16)19/h4,6-14H,2-3,5H2,1H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C20H21N3O/c1-2-3-5-15-8-10-17(11-9-15)22-20(24)23-19-7-4-6-16-14-21-13-12-18(16)19/h4,6-14H,2-3,5H2,1H3,(H2,22,23,24)
AuxInfo	1/1/N:17,19,20,1,18,2,5,3,4,6,7,8,9,10,13,11,14,12,15,16,21,22,23,24/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;s6d7;d5s12;;;s13;s17;s18s19;s9d10;s14s16;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-1.733,-5.0098,0;-2.6021,-3.5082,0;;-.863,-4.5063,0;-1.7321,-3.0047,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5981,-4.5082,0;-.8581,-3.5011,0;.8707,-.4993,0;.0063,-2.0002,0;-6.0601,-6.5119,0;-3.4636,-5.0091,0;-5.1946,-6.011,0;-4.3291,-5.5101,0;3.4848,1.0014,0;.0073,-3.0002,0;.8718,-1.4993,0;-.8603,-1.5012,0;-.4338,1.2576,0;.8707,2.0185,0;-1.7332,-5.5098,0;-3.0357,-3.2593,0;-.4326,-.2506,0;-.4305,-4.7571,0;-1.7341,-2.5047,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-5.8096,-6.9447,0;-6.3106,-6.0792,0;-6.4928,-6.7624,0;-3.2132,-5.4419,0;-3.7141,-4.5764,0;-5.4451,-5.5782,0;-4.9441,-6.4437,0;-4.0786,-5.9428,0;-4.5796,-5.0773,0;.4406,-3.2498,0;1.305,-1.7488,0;
Duplicates	CHEMBL105694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105694.sdf