CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193532_s0_p0 (2536036)

Formula C₂₇H₃₈FN₃O₂

MW 455.62

InChIKey JVBIDOCRGZAHID-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

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 5.82

logP 5.836

PSA 44.81

MR 131.905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.3168

PM7_Total_Energy_ev -5444.42308

PM7_Electronic_Energy_ev -51799.07964

PM7_Dipole_Debye 5.00502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 482.98

PM7_COSMO_Volue_cubic_ang 591.26

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.3244098020044

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

SMILES c1cc(ccc1CNC(=O)N(C2CCCC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C

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

InChI 1/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/t24-,25+/m0/s1

AuxInfo 1/1/N:20,21,22,23,14,16,15,3,4,1,2,7,8,5,6,17,24,25,26,27,9,10,12,19,18,11,13,33,28,30,29,31,32/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15s17;s16s17;;;;;s9;s10;;s20s21s26;s13s24;s13s18s25;s19s22s23;d13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;-.866,-2.5,0;1.9797,-5.4889,0;1.634,-4.5506,0;1.3343,-6.2596,0;.0041,-5.1457,0;.6495,-4.375,0;.3433,-6.0919,0;-2.2321,3.8944,0;-2.5981,5.2604,0;1.2159,-8.3393,0;-.5162,-8.3444,0;0,-1,0;-1.7321,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;.3484,-7.8419,0;-1.7321,-2,0;0,3.7604,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;2.412,-5.2377,0;2.3018,-5.8713,0;1.634,-4.0506,0;2.1263,-4.4628,0;1.768,-6.5083,0;1.1656,-6.7303,0;-.4296,-5.3944,0;-.3169,-4.7623,0;.821,-3.9053,0;-.1492,-6.1782,0;-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;1.4646,-7.9056,0;1.6496,-8.588,0;.9671,-8.7731,0;-.2649,-8.7767,0;-.7674,-7.9121,0;-.9484,-8.5957,0;-.5,-1,0;.5,-1,0;-1.9821,-3.567,0;-1.482,-4.433,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-2.25,0;

Duplicates CHEMBL5193532_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.sdf

Formula	C₂₇H₃₈FN₃O₂
MW	455.62
InChIKey	JVBIDOCRGZAHID-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
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	5.82
logP	5.836
PSA	44.81
MR	131.905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.3168
PM7_Total_Energy_ev	-5444.42308
PM7_Electronic_Energy_ev	-51799.07964
PM7_Dipole_Debye	5.00502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	482.98
PM7_COSMO_Volue_cubic_ang	591.26
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.3244098020044
OPENEYE_Name	1-[(1~{R},3~{S})-3-(dimethylamino)cyclohexyl]-1-[(4-fluorophenyl)methyl]-3-[(4-isobutoxyphenyl)methyl]urea
SMILES	c1cc(ccc1CNC(=O)N(C2CCCC(C2)N(C)C)Cc3ccc(cc3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N([C@@H]1CCC[C@@H](C1)N(C)C)Cc1ccc(cc1)F)C
InChI	1/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H38FN3O2/c1-20(2)19-33-26-14-10-21(11-15-26)17-29-27(32)31(18-22-8-12-23(28)13-9-22)25-7-5-6-24(16-25)30(3)4/h8-15,20,24-25H,5-7,16-19H2,1-4H3,(H,29,32)/t24-,25+/m0/s1
AuxInfo	1/1/N:20,21,22,23,14,16,15,3,4,1,2,7,8,5,6,17,24,25,26,27,9,10,12,19,18,11,13,33,28,30,29,31,32/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;s15s17;s16s17;;;;;s9;s10;;s20s21s26;s13s24;s13s18s25;s19s22s23;d13;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;-.866,-2.5,0;1.9797,-5.4889,0;1.634,-4.5506,0;1.3343,-6.2596,0;.0041,-5.1457,0;.6495,-4.375,0;.3433,-6.0919,0;-2.2321,3.8944,0;-2.5981,5.2604,0;1.2159,-8.3393,0;-.5162,-8.3444,0;0,-1,0;-1.7321,-4,0;-.866,4.2604,0;-1.7321,4.7604,0;0,-2,0;-.866,-3.5,0;.3484,-7.8419,0;-1.7321,-2,0;0,3.7604,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;2.412,-5.2377,0;2.3018,-5.8713,0;1.634,-4.0506,0;2.1263,-4.4628,0;1.768,-6.5083,0;1.1656,-6.7303,0;-.4296,-5.3944,0;-.3169,-4.7623,0;.821,-3.9053,0;-.1492,-6.1782,0;-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;1.4646,-7.9056,0;1.6496,-8.588,0;.9671,-8.7731,0;-.2649,-8.7767,0;-.7674,-7.9121,0;-.9484,-8.5957,0;-.5,-1,0;.5,-1,0;-1.9821,-3.567,0;-1.482,-4.433,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;.433,-2.25,0;
Duplicates	CHEMBL5193532_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193532_s0_p0.sdf