CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109245 (9922)

Formula C₂₂H₂₈N₂O

MW 336.48

InChIKey VJHUXJSNBHZCIU-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

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 1

XLogP3 0

XLogP 5.24

logP 5.7092

PSA 41.13

MR 105.134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.24668

PM7_Total_Energy_ev -3748.73989

PM7_Electronic_Energy_ev -32679.39964

PM7_Dipole_Debye 3.81214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev 0.364

PM7_COSMO_Area_square_ang 365.89

PM7_COSMO_Volue_cubic_ang 442.26

PM7_Electron_Affinity_ev -0.364

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -3.961

PM7_Electronigativity_ev 3.961

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 1.8138174566473988

OPENEYE_Name 1-[(1-phenylcyclopentyl)methyl]-3-(2,4,6-trimethylphenyl)urea

SMILES c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cc(cc3C)C)C

Canonical_SMILES O=C(Nc1c(C)cc(cc1C)C)NCC1(CCCC1)c1ccccc1

InChI 1/C22H28N2O/c1-16-13-17(2)20(18(3)14-16)24-21(25)23-15-22(11-7-8-12-22)19-9-5-4-6-10-19/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C22H28N2O/c1-16-13-17(2)20(18(3)14-16)24-21(25)23-15-22(11-7-8-12-22)19-9-5-4-6-10-19/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3,(H2,23,24,25)

AuxInfo 1/1/N:19,20,21,1,2,3,14,15,4,5,16,17,6,7,22,9,10,11,8,12,13,18,24,23,25/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;s14;s14;s15;s8s16s17;s9;s10;s11;s18;s12s13;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5021,-.8559,0;3.9157,-1.5583,0;0,2.0104,0;4.9103,-1.662,0;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;5.3152,-2.5764,0;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;-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;4.858,-2.7788,0;5.7724,-2.3739,0;5.5177,-3.0335,0;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 CHEMBL109245

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.sdf

Formula	C₂₂H₂₈N₂O
MW	336.48
InChIKey	VJHUXJSNBHZCIU-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
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	1
XLogP3	0
XLogP	5.24
logP	5.7092
PSA	41.13
MR	105.134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.24668
PM7_Total_Energy_ev	-3748.73989
PM7_Electronic_Energy_ev	-32679.39964
PM7_Dipole_Debye	3.81214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	0.364
PM7_COSMO_Area_square_ang	365.89
PM7_COSMO_Volue_cubic_ang	442.26
PM7_Electron_Affinity_ev	-0.364
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-3.961
PM7_Electronigativity_ev	3.961
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	1.8138174566473988
OPENEYE_Name	1-[(1-phenylcyclopentyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILES	c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cc(cc3C)C)C
Canonical_SMILES	O=C(Nc1c(C)cc(cc1C)C)NCC1(CCCC1)c1ccccc1
InChI	1/C22H28N2O/c1-16-13-17(2)20(18(3)14-16)24-21(25)23-15-22(11-7-8-12-22)19-9-5-4-6-10-19/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C22H28N2O/c1-16-13-17(2)20(18(3)14-16)24-21(25)23-15-22(11-7-8-12-22)19-9-5-4-6-10-19/h4-6,9-10,13-14H,7-8,11-12,15H2,1-3H3,(H2,23,24,25)
AuxInfo	1/1/N:19,20,21,1,2,3,14,15,4,5,16,17,6,7,22,9,10,11,8,12,13,18,24,23,25/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;s14;s14;s15;s8s16s17;s9;s10;s11;s18;s12s13;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.5021,-.8559,0;3.9157,-1.5583,0;0,2.0104,0;4.9103,-1.662,0;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;5.3152,-2.5764,0;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;-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;4.858,-2.7788,0;5.7724,-2.3739,0;5.5177,-3.0335,0;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	CHEMBL109245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109245.sdf