CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109666 (10401)

Formula C₂₃H₃₂N₂O

MW 352.52

InChIKey LRRLQBFDVCZENL-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 6.5401

PSA 41.13

MR 112.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.18141

PM7_Total_Energy_ev -3925.79165

PM7_Electronic_Energy_ev -36376.92307

PM7_Dipole_Debye 3.84696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 388.05

PM7_COSMO_Volue_cubic_ang 489.77

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 1.9301568907563025

OPENEYE_Name 1-(2,6-diisopropylphenyl)-3-(1,1-dimethyl-2-phenyl-ethyl)urea

SMILES c1ccc(cc1)CC(C)(C)NC(=O)Nc2c(cccc2C(C)C)C(C)C

Canonical_SMILES O=C(NC(Cc1ccccc1)(C)C)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)24-22(26)25-23(5,6)15-18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)24-22(26)25-23(5,6)15-18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,9,10,11,12,13,23,24,25,26/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s9;s10s14s15;s11s16s17;s18s19s20;s12s13;s13s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3802,8.133,0;-.8675,1.5027,0;.8675,1.5027,0;4.8827,7.2684,0;3.3802,8.1359,0;0,2.0104,0;4.3801,6.3979,0;2.8776,7.2654,0;3.375,6.392,0;1.5,4.8764,0;5.7472,6.0359,0;5.3852,4.6688,0;1.8746,6.2684,0;1.8805,8.2683,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;4.8827,5.5334,0;1.8776,7.2684,0;0,4.0104,0;2.5,4.8764,0;1,4.0104,0;1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6302,8.566,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3827,7.2692,0;3.1308,8.5693,0;5.4959,6.4682,0;5.9985,5.6036,0;6.1795,6.2872,0;5.8175,4.9201,0;4.953,4.4175,0;5.6365,4.2365,0;2.3746,6.2669,0;1.3746,6.2698,0;1.8732,5.7684,0;2.3805,8.2669,0;1.3805,8.2698,0;1.882,8.7683,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;4.4504,5.2821,0;1.3776,7.2698,0;2.75,4.4434,0;1.25,3.5774,0;

Duplicates CHEMBL109666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.sdf

Formula	C₂₃H₃₂N₂O
MW	352.52
InChIKey	LRRLQBFDVCZENL-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	6.5401
PSA	41.13
MR	112.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.18141
PM7_Total_Energy_ev	-3925.79165
PM7_Electronic_Energy_ev	-36376.92307
PM7_Dipole_Debye	3.84696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	388.05
PM7_COSMO_Volue_cubic_ang	489.77
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	1.9301568907563025
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-(1,1-dimethyl-2-phenyl-ethyl)urea
SMILES	c1ccc(cc1)CC(C)(C)NC(=O)Nc2c(cccc2C(C)C)C(C)C
Canonical_SMILES	O=C(NC(Cc1ccccc1)(C)C)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)24-22(26)25-23(5,6)15-18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)24-22(26)25-23(5,6)15-18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,9,10,11,12,13,23,24,25,26/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s9;s10s14s15;s11s16s17;s18s19s20;s12s13;s13s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3802,8.133,0;-.8675,1.5027,0;.8675,1.5027,0;4.8827,7.2684,0;3.3802,8.1359,0;0,2.0104,0;4.3801,6.3979,0;2.8776,7.2654,0;3.375,6.392,0;1.5,4.8764,0;5.7472,6.0359,0;5.3852,4.6688,0;1.8746,6.2684,0;1.8805,8.2683,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;4.8827,5.5334,0;1.8776,7.2684,0;0,4.0104,0;2.5,4.8764,0;1,4.0104,0;1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.6302,8.566,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3827,7.2692,0;3.1308,8.5693,0;5.4959,6.4682,0;5.9985,5.6036,0;6.1795,6.2872,0;5.8175,4.9201,0;4.953,4.4175,0;5.6365,4.2365,0;2.3746,6.2669,0;1.3746,6.2698,0;1.8732,5.7684,0;2.3805,8.2669,0;1.3805,8.2698,0;1.882,8.7683,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;4.4504,5.2821,0;1.3776,7.2698,0;2.75,4.4434,0;1.25,3.5774,0;
Duplicates	CHEMBL109666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109666.sdf