CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111894 (12990)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey FLABQNHKMUJTCC-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.94

logP 5.4008

PSA 41.13

MR 100.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.99936

PM7_Total_Energy_ev -3598.60811

PM7_Electronic_Energy_ev -30685.30239

PM7_Dipole_Debye 4.21759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev 0.341

PM7_COSMO_Area_square_ang 347.03

PM7_COSMO_Volue_cubic_ang 423.23

PM7_Electron_Affinity_ev -0.341

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 1.8751957557875625

OPENEYE_Name 1-(2,6-dimethylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea

SMILES c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3C)C

Canonical_SMILES O=C(Nc1c(C)cccc1C)NCC1(CCCC1)c1ccccc1

InChI 1/C21H26N2O/c1-16-9-8-10-17(2)19(16)23-20(24)22-15-21(13-6-7-14-21)18-11-4-3-5-12-18/h3-5,8-12H,6-7,13-15H2,1-2H3,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C21H26N2O/c1-16-9-8-10-17(2)19(16)23-20(24)22-15-21(13-6-7-14-21)18-11-4-3-5-12-18/h3-5,8-12H,6-7,13-15H2,1-2H3,(H2,22,23,24)

AuxInfo 1/1/N:19,20,1,2,3,14,15,4,7,8,5,6,16,17,21,10,11,9,12,13,18,23,22,24/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;s10;s11;s18;s12s13;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9103,-1.662,0;-.8675,1.5027,0;.8675,1.5027,0;5.5021,-.8559,0;3.9157,-1.5583,0;0,2.0104,0;5.0951,.0633,0;3.5087,-.6392,0;4.0964,.1763,0;2.3935,1.8829,0;-1.4011,3.8189,0;-.6578,4.4904,0;-.9943,2.9039,0;.2119,3.9879,0;0,3.0104,0;5.6869,.8694,0;2.5141,-.5356,0;.9943,2.9039,0;3.3878,1.7764,0;1.9886,2.7973,0;1.8041,1.0751,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.1128,-2.1192,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9992,-.9098,0;3.6216,-1.9627,0;-1.6953,4.2232,0;-1.834,3.5689,0;-.3641,4.895,0;-1.0297,4.8246,0;-1.4698,2.7492,0;-.8898,2.4149,0;.687,3.8321,0;.416,4.4444,0;6.09,.5735,0;5.2839,1.1653,0;5.9828,1.2724,0;2.4623,-1.0329,0;2.5659,-.0383,0;2.0168,-.4838,0;.941,2.4067,0;1.0476,3.401,0;3.6825,2.1803,0;2.2833,3.2012,0;

Duplicates CHEMBL111894

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	FLABQNHKMUJTCC-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.94
logP	5.4008
PSA	41.13
MR	100.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.99936
PM7_Total_Energy_ev	-3598.60811
PM7_Electronic_Energy_ev	-30685.30239
PM7_Dipole_Debye	4.21759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	0.341
PM7_COSMO_Area_square_ang	347.03
PM7_COSMO_Volue_cubic_ang	423.23
PM7_Electron_Affinity_ev	-0.341
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	1.8751957557875625
OPENEYE_Name	1-(2,6-dimethylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea
SMILES	c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3C)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C)NCC1(CCCC1)c1ccccc1
InChI	1/C21H26N2O/c1-16-9-8-10-17(2)19(16)23-20(24)22-15-21(13-6-7-14-21)18-11-4-3-5-12-18/h3-5,8-12H,6-7,13-15H2,1-2H3,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C21H26N2O/c1-16-9-8-10-17(2)19(16)23-20(24)22-15-21(13-6-7-14-21)18-11-4-3-5-12-18/h3-5,8-12H,6-7,13-15H2,1-2H3,(H2,22,23,24)
AuxInfo	1/1/N:19,20,1,2,3,14,15,4,7,8,5,6,16,17,21,10,11,9,12,13,18,23,22,24/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;s10;s11;s18;s12s13;s13s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.9103,-1.662,0;-.8675,1.5027,0;.8675,1.5027,0;5.5021,-.8559,0;3.9157,-1.5583,0;0,2.0104,0;5.0951,.0633,0;3.5087,-.6392,0;4.0964,.1763,0;2.3935,1.8829,0;-1.4011,3.8189,0;-.6578,4.4904,0;-.9943,2.9039,0;.2119,3.9879,0;0,3.0104,0;5.6869,.8694,0;2.5141,-.5356,0;.9943,2.9039,0;3.3878,1.7764,0;1.9886,2.7973,0;1.8041,1.0751,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.1128,-2.1192,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9992,-.9098,0;3.6216,-1.9627,0;-1.6953,4.2232,0;-1.834,3.5689,0;-.3641,4.895,0;-1.0297,4.8246,0;-1.4698,2.7492,0;-.8898,2.4149,0;.687,3.8321,0;.416,4.4444,0;6.09,.5735,0;5.2839,1.1653,0;5.9828,1.2724,0;2.4623,-1.0329,0;2.5659,-.0383,0;2.0168,-.4838,0;.941,2.4067,0;1.0476,3.401,0;3.6825,2.1803,0;2.2833,3.2012,0;
Duplicates	CHEMBL111894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111894.sdf