CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194786_s0_p0 (2537423)

Formula C₂₆H₃₆FN₃O₂

MW 441.59

InChIKey RQRGLHKBMMCLMN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.33

logP 5.4459

PSA 44.81

MR 127.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.83958

PM7_Total_Energy_ev -5294.36945

PM7_Electronic_Energy_ev -48422.05996

PM7_Dipole_Debye 4.37408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 480.22

PM7_COSMO_Volue_cubic_ang 573.48

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.321074481074481

OPENEYE_Name 1-[(1~{S},3~{R})-3-(dimethylamino)cyclopentyl]-1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]urea

SMILES c1cc(ccc1CNC(=O)N(C2CCC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C

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

InChI 1/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/t23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,3,4,1,2,7,8,15,14,5,6,16,23,24,25,26,9,10,12,18,17,11,13,32,27,29,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14s16;s15s16;;;;;s9;s10;;s19s20s25;s13s23;s13s17s24;s18s21s22;d13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/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;-2.14,-3.0852,0;-3.1361,-3.1883,0;-2.4794,-4.6712,0;-1.7321,-4,0;-3.3431,-4.1666,0;-2.2321,3.8944,0;-2.5981,5.2604,0;-5.0545,-5.8647,0;-3.4744,-6.574,0;0,-1,0;0,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;-4.0597,-5.7632,0;-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;-1.6645,-2.9308,0;-2.2436,-2.5961,0;-3.1357,-2.6883,0;-3.6334,-3.1361,0;-2.7748,-5.0745,0;-2.1086,-5.0067,0;-1.4384,-4.4047,0;-3.8184,-4.0116,0;-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;-5.1053,-5.3672,0;-5.0038,-6.3621,0;-5.552,-5.9154,0;-3.069,-6.2813,0;-3.8798,-6.8666,0;-3.1817,-6.9794,0;.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 CHEMBL5194786_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.sdf

Formula	C₂₆H₃₆FN₃O₂
MW	441.59
InChIKey	RQRGLHKBMMCLMN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.33
logP	5.4459
PSA	44.81
MR	127.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.83958
PM7_Total_Energy_ev	-5294.36945
PM7_Electronic_Energy_ev	-48422.05996
PM7_Dipole_Debye	4.37408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	480.22
PM7_COSMO_Volue_cubic_ang	573.48
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.321074481074481
OPENEYE_Name	1-[(1~{S},3~{R})-3-(dimethylamino)cyclopentyl]-1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]urea
SMILES	c1cc(ccc1CNC(=O)N(C2CCC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@H]1CC[C@H](C1)N(C)C)Cc1ccc(cc1)F)C
InChI	1/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H36FN3O2/c1-19(2)18-32-25-13-7-20(8-14-25)16-28-26(31)30(17-21-5-9-22(27)10-6-21)24-12-11-23(15-24)29(3)4/h5-10,13-14,19,23-24H,11-12,15-18H2,1-4H3,(H,28,31)/t23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,3,4,1,2,7,8,15,14,5,6,16,23,24,25,26,9,10,12,18,17,11,13,32,27,29,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14s16;s15s16;;;;;s9;s10;;s19s20s25;s13s23;s13s17s24;s18s21s22;d13;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/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;-2.14,-3.0852,0;-3.1361,-3.1883,0;-2.4794,-4.6712,0;-1.7321,-4,0;-3.3431,-4.1666,0;-2.2321,3.8944,0;-2.5981,5.2604,0;-5.0545,-5.8647,0;-3.4744,-6.574,0;0,-1,0;0,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;-4.0597,-5.7632,0;-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;-1.6645,-2.9308,0;-2.2436,-2.5961,0;-3.1357,-2.6883,0;-3.6334,-3.1361,0;-2.7748,-5.0745,0;-2.1086,-5.0067,0;-1.4384,-4.4047,0;-3.8184,-4.0116,0;-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;-5.1053,-5.3672,0;-5.0038,-6.3621,0;-5.552,-5.9154,0;-3.069,-6.2813,0;-3.8798,-6.8666,0;-3.1817,-6.9794,0;.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	CHEMBL5194786_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194786_s0_p0.sdf