CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103842 (3954)

Formula C₁₈H₁₇N₃O

MW 291.35

InChIKey XUHBZKHRZZSENP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

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 2.69

logP 4.0629

PSA 54.02

MR 88.5404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.9667

PM7_Total_Energy_ev -3293.96454

PM7_Electronic_Energy_ev -23790.75277

PM7_Dipole_Debye 3.38414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 323.8

PM7_COSMO_Volue_cubic_ang 359.9

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.120603580477397

OPENEYE_Name 1-(5-isoquinolyl)-3-(2-phenylethyl)urea

SMILES c1ccc(cc1)CCNC(=O)Nc2cccc3c2ccnc3

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCCc1ccccc1

InChI 1/C18H17N3O/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C18H17N3O/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,17,9,10,18,11,14,12,13,15,16,19,21,20,22/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5s11;s9d12;d6s7;d8s13;;s14;s17;s10d11;s15s16;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;s21;/rC:-4.3291,-5.5101,0;-4.3331,-4.51,0;-3.464,-6.0117,0;0,1.0089,0;.8707,1.5185,0;-3.4631,-4.0065,0;-2.594,-5.5081,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.7619,-5.7605,0;-4.7667,-4.2611,0;-3.4642,-6.5117,0;-.4338,1.2576,0;.8707,2.0185,0;-3.4651,-3.5065,0;-2.1614,-5.7589,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL103842

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.sdf

Formula	C₁₈H₁₇N₃O
MW	291.35
InChIKey	XUHBZKHRZZSENP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
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	2.69
logP	4.0629
PSA	54.02
MR	88.5404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.9667
PM7_Total_Energy_ev	-3293.96454
PM7_Electronic_Energy_ev	-23790.75277
PM7_Dipole_Debye	3.38414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	323.8
PM7_COSMO_Volue_cubic_ang	359.9
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.120603580477397
OPENEYE_Name	1-(5-isoquinolyl)-3-(2-phenylethyl)urea
SMILES	c1ccc(cc1)CCNC(=O)Nc2cccc3c2ccnc3
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCCc1ccccc1
InChI	1/C18H17N3O/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C18H17N3O/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,17,9,10,18,11,14,12,13,15,16,19,21,20,22/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5s11;s9d12;d6s7;d8s13;;s14;s17;s10d11;s15s16;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;s21;/rC:-4.3291,-5.5101,0;-4.3331,-4.51,0;-3.464,-6.0117,0;0,1.0089,0;.8707,1.5185,0;-3.4631,-4.0065,0;-2.594,-5.5081,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.7619,-5.7605,0;-4.7667,-4.2611,0;-3.4642,-6.5117,0;-.4338,1.2576,0;.8707,2.0185,0;-3.4651,-3.5065,0;-2.1614,-5.7589,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL103842
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103842.sdf