CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188595_p0 (2530580)

Formula C₂₅H₃₄FN₃O₂

MW 427.56

InChIKey PKUDSBMXDFJITK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.0558

PSA 44.81

MR 122.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.48379

PM7_Total_Energy_ev -5143.61084

PM7_Electronic_Energy_ev -45850.49619

PM7_Dipole_Debye 3.70757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 455.3

PM7_COSMO_Volue_cubic_ang 555.58

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.431149419616947

OPENEYE_Name 1-[3-(dimethylamino)cyclobutyl]-1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]urea

SMILES c1cc(ccc1CNC(=O)N(C2CC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N([C@@H]1C[C@@H](C1)N(C)C)Cc1ccc(cc1)F)C

InChI 1/C25H34FN3O2/c1-18(2)17-31-24-11-7-19(8-12-24)15-27-25(30)29(23-13-22(14-23)28(3)4)16-20-5-9-21(26)10-6-20/h5-12,18,22-23H,13-17H2,1-4H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H34FN3O2/c1-18(2)17-31-24-11-7-19(8-12-24)15-27-25(30)29(23-13-22(14-23)28(3)4)16-20-5-9-21(26)10-6-20/h5-12,18,22-23H,13-17H2,1-4H3,(H,27,30)/t22-,23+

AuxInfo 1/1/N:18,19,20,21,3,4,1,2,7,8,5,6,14,15,22,23,24,25,9,10,12,17,16,11,13,31,26,28,27,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14s15;s14s15;;;;;s9;s10;;s18s19s24;s13s22;s13s16s23;s17s20s21;d13;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8631,-5.5,0;1.7306,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,-6.0026,0;2.6012,-4.5001,0;;.866,-4.5,0;0,2.0104,0;2.6071,-5.5052,0;-.866,-2.5,0;-2.5981,-4.5,0;-2.2321,-3.134,0;-1.732,-4,0;-3.0981,-3.634,0;-2.2321,3.8944,0;-2.5981,5.2604,0;-4.6136,-5.509,0;-5.4796,-4.009,0;0,-1,0;0,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;-4.6136,-4.509,0;-1.7321,-2,0;0,3.7604,0;3.4731,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,-5.7494,0;1.7299,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,-6.5026,0;3.0334,-4.2488,0;-2.3481,-4.933,0;-3.0311,-4.75,0;-2.4821,-2.701,0;-1.799,-2.884,0;-1.482,-4.433,0;-3.3481,-3.201,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-4.1136,-5.509,0;-5.1136,-5.509,0;-4.6136,-6.009,0;-5.7296,-4.442,0;-5.9127,-3.759,0;-5.2296,-3.576,0;-.5,-1,0;.5,-1,0;.25,-3.567,0;-.25,-4.433,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-2.25,0;

Duplicates CHEMBL5188595_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.sdf

Formula	C₂₅H₃₄FN₃O₂
MW	427.56
InChIKey	PKUDSBMXDFJITK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.0558
PSA	44.81
MR	122.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.48379
PM7_Total_Energy_ev	-5143.61084
PM7_Electronic_Energy_ev	-45850.49619
PM7_Dipole_Debye	3.70757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	455.3
PM7_COSMO_Volue_cubic_ang	555.58
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.431149419616947
OPENEYE_Name	1-[3-(dimethylamino)cyclobutyl]-1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]urea
SMILES	c1cc(ccc1CNC(=O)N(C2CC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@@H]1C[C@@H](C1)N(C)C)Cc1ccc(cc1)F)C
InChI	1/C25H34FN3O2/c1-18(2)17-31-24-11-7-19(8-12-24)15-27-25(30)29(23-13-22(14-23)28(3)4)16-20-5-9-21(26)10-6-20/h5-12,18,22-23H,13-17H2,1-4H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H34FN3O2/c1-18(2)17-31-24-11-7-19(8-12-24)15-27-25(30)29(23-13-22(14-23)28(3)4)16-20-5-9-21(26)10-6-20/h5-12,18,22-23H,13-17H2,1-4H3,(H,27,30)/t22-,23+
AuxInfo	1/1/N:18,19,20,21,3,4,1,2,7,8,5,6,14,15,22,23,24,25,9,10,12,17,16,11,13,31,26,28,27,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14s15;s14s15;;;;;s9;s10;;s18s19s24;s13s22;s13s16s23;s17s20s21;d13;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8631,-5.5,0;1.7306,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,-6.0026,0;2.6012,-4.5001,0;;.866,-4.5,0;0,2.0104,0;2.6071,-5.5052,0;-.866,-2.5,0;-2.5981,-4.5,0;-2.2321,-3.134,0;-1.732,-4,0;-3.0981,-3.634,0;-2.2321,3.8944,0;-2.5981,5.2604,0;-4.6136,-5.509,0;-5.4796,-4.009,0;0,-1,0;0,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;-4.6136,-4.509,0;-1.7321,-2,0;0,3.7604,0;3.4731,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,-5.7494,0;1.7299,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,-6.5026,0;3.0334,-4.2488,0;-2.3481,-4.933,0;-3.0311,-4.75,0;-2.4821,-2.701,0;-1.799,-2.884,0;-1.482,-4.433,0;-3.3481,-3.201,0;-1.799,3.6444,0;-2.6651,4.1444,0;-2.4821,3.4614,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-4.1136,-5.509,0;-5.1136,-5.509,0;-4.6136,-6.009,0;-5.7296,-4.442,0;-5.9127,-3.759,0;-5.2296,-3.576,0;-.5,-1,0;.5,-1,0;.25,-3.567,0;-.25,-4.433,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-2.25,0;
Duplicates	CHEMBL5188595_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188595_p0.sdf