CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199619 (2542599)

Formula C₂₉H₃₃FN₂O₂

MW 460.59

InChIKey NDUVWMYQRPSJDM-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 6.3886

PSA 41.57

MR 136.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.00406

PM7_Total_Energy_ev -5436.23072

PM7_Electronic_Energy_ev -48986.99218

PM7_Dipole_Debye 4.06505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.855

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 487.05

PM7_COSMO_Volue_cubic_ang 581.13

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 7.855

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.027

PM7_Electronigativity_ev 4.027

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 2.1181725444096133

OPENEYE_Name ~{N}-[2-[2-(3-fluorophenyl)-4-[4-(~{N}-methylanilino)cyclohexoxy]phenyl]ethyl]acetamide

SMILES c1ccc(cc1)N(C2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)C

Canonical_SMILES CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@@H](CC1)N(c1ccccc1)C

InChI 1/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/f/h31H

InChI_3D 1S/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/t26-,27+

AuxInfo 1/1/N:26,27,1,2,3,4,5,10,7,8,6,20,21,9,22,23,28,29,12,11,19,15,13,18,16,24,25,17,14,34,30,31,32,33/E:(4,5)(9,10)(12,13)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;;s15;s28;s19s29;s16s24s27;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8498,10.0224,0;-6.9808,9.5275,0;-2.863,9.1599,0;-.8675,1.5027,0;.8675,1.5027,0;-2.86,8.1547,0;-7.8527,11.0276,0;-4.595,8.1496,0;-6.1177,11.0327,0;-6.1148,10.0275,0;-4.5979,9.1548,0;-3.7319,9.6548,0;0,2.0104,0;-3.726,7.6444,0;-6.9867,11.5379,0;-4.6082,13.1523,0;-2.501,4.0552,0;-.8713,4.6502,0;-2.8458,4.9995,0;-1.216,5.5945,0;-1.5155,3.8854,0;-2.205,5.7739,0;-4.6111,14.1523,0;.866,3.5104,0;-3.7348,10.6548,0;-3.7378,11.6548,0;-3.7407,12.6548,0;0,3.0104,0;-5.4728,12.6497,0;-3.7231,6.6444,0;-6.9897,12.5379,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2817,9.7705,0;-6.9794,9.0275,0;-2.431,9.4118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4255,7.9072,0;-8.2872,11.2751,0;-5.028,7.8996,0;-5.6847,11.2827,0;-2.4996,3.5552,0;-2.9933,3.9675,0;-.4382,4.9002,0;-.5502,4.2669,0;-3.278,4.7482,0;-3.169,5.3809,0;-1.2145,6.0945,0;-.7235,5.6808,0;-1.6856,3.4152,0;-2.0335,6.2436,0;-5.1111,14.1508,0;-4.1111,14.1537,0;-4.6126,14.6523,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-4.2348,10.6534,0;-3.2348,10.6563,0;-4.2378,11.6534,0;-3.2378,11.6563,0;-3.3084,12.9061,0;

Duplicates CHEMBL5199619;CHEMBL5204454

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.sdf

Formula	C₂₉H₃₃FN₂O₂
MW	460.59
InChIKey	NDUVWMYQRPSJDM-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	6.3886
PSA	41.57
MR	136.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.00406
PM7_Total_Energy_ev	-5436.23072
PM7_Electronic_Energy_ev	-48986.99218
PM7_Dipole_Debye	4.06505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.855
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	487.05
PM7_COSMO_Volue_cubic_ang	581.13
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	7.855
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.027
PM7_Electronigativity_ev	4.027
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	2.1181725444096133
OPENEYE_Name	~{N}-[2-[2-(3-fluorophenyl)-4-[4-(~{N}-methylanilino)cyclohexoxy]phenyl]ethyl]acetamide
SMILES	c1ccc(cc1)N(C2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)C
Canonical_SMILES	CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@@H](CC1)N(c1ccccc1)C
InChI	1/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/f/h31H
InChI_3D	1S/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/t26-,27+
AuxInfo	1/1/N:26,27,1,2,3,4,5,10,7,8,6,20,21,9,22,23,28,29,12,11,19,15,13,18,16,24,25,17,14,34,30,31,32,33/E:(4,5)(9,10)(12,13)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;;s15;s28;s19s29;s16s24s27;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8498,10.0224,0;-6.9808,9.5275,0;-2.863,9.1599,0;-.8675,1.5027,0;.8675,1.5027,0;-2.86,8.1547,0;-7.8527,11.0276,0;-4.595,8.1496,0;-6.1177,11.0327,0;-6.1148,10.0275,0;-4.5979,9.1548,0;-3.7319,9.6548,0;0,2.0104,0;-3.726,7.6444,0;-6.9867,11.5379,0;-4.6082,13.1523,0;-2.501,4.0552,0;-.8713,4.6502,0;-2.8458,4.9995,0;-1.216,5.5945,0;-1.5155,3.8854,0;-2.205,5.7739,0;-4.6111,14.1523,0;.866,3.5104,0;-3.7348,10.6548,0;-3.7378,11.6548,0;-3.7407,12.6548,0;0,3.0104,0;-5.4728,12.6497,0;-3.7231,6.6444,0;-6.9897,12.5379,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2817,9.7705,0;-6.9794,9.0275,0;-2.431,9.4118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4255,7.9072,0;-8.2872,11.2751,0;-5.028,7.8996,0;-5.6847,11.2827,0;-2.4996,3.5552,0;-2.9933,3.9675,0;-.4382,4.9002,0;-.5502,4.2669,0;-3.278,4.7482,0;-3.169,5.3809,0;-1.2145,6.0945,0;-.7235,5.6808,0;-1.6856,3.4152,0;-2.0335,6.2436,0;-5.1111,14.1508,0;-4.1111,14.1537,0;-4.6126,14.6523,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-4.2348,10.6534,0;-3.2348,10.6563,0;-4.2378,11.6534,0;-3.2378,11.6563,0;-3.3084,12.9061,0;
Duplicates	CHEMBL5199619;CHEMBL5204454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.sdf