CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187776_p0 (2529710)

Formula C₂₇H₃₆FN₃O₂

MW 453.6

InChIKey BXFKSEBZTOEPSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.7951

PSA 44.81

MR 138.929

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.48766

PM7_Total_Energy_ev -5417.35231

PM7_Electronic_Energy_ev -50597.73451

PM7_Dipole_Debye 4.92806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 481.58

PM7_COSMO_Volue_cubic_ang 586.96

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.3745485681557845

OPENEYE_Name 4-(4-fluorophenoxy)-~{N}-methyl-~{N}-[2-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexanecarboxamide

SMILES c1cc(c(cc1CN2CCNC(C2)C)C)N(C(=O)C3CCC(CC3)Oc4ccc(cc4)F)C

Canonical_SMILES C[C@@H]1NCCN(C1)Cc1ccc(c(c1)C)N(C(=O)[C@@H]1CC[C@H](CC1)Oc1ccc(cc1)F)C

InChI 1/C27H36FN3O2/c1-19-16-21(18-31-15-14-29-20(2)17-31)4-13-26(19)30(3)27(32)22-5-9-24(10-6-22)33-25-11-7-23(28)8-12-25/h4,7-8,11-13,16,20,22,24,29H,5-6,9-10,14-15,17-18H2,1-3H3

InChI_3D 1S/C27H36FN3O2/c1-19-16-21(18-31-15-14-29-20(2)17-31)4-13-26(19)30(3)27(32)22-5-9-24(10-6-22)33-25-11-7-23(28)8-12-25/h4,7-8,11-13,16,20,22,24,29H,5-6,9-10,14-15,17-18H2,1-3H3/t20-,22-,24-/m0/s1

AuxInfo 1/0/N:24,25,26,1,14,15,5,6,16,17,3,4,2,18,19,7,20,27,9,23,8,21,12,22,11,10,13,33,28,30,29,31,32/E:(5,6)(7,8)(9,10)(11,12)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s7;s2d9;s3d4;s5d6;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s9;s23;;s8;s18s23;s19s20s27;s10s13s26;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:1.7349,-2.9951,0;1.7349,-4.0003,0;3.8778,-13.3019,0;4.7497,-11.8019,0;4.7468,-13.807,0;5.6187,-12.307,0;-.0001,-2.9951,0;.8674,-2.4976,0;-.0001,-4.0003,0;.8674,-4.508,0;3.8836,-12.3018,0;5.6217,-13.3121,0;1.7334,-6.758,0;1.3878,-9.4464,0;2.7179,-8.3324,0;2.0331,-10.217,0;3.3633,-9.1031,0;0,1.0051,0;;1.7348,0,0;1.7334,-8.508,0;3.0242,-10.0493,0;1.7348,1.0051,0;-.8676,-4.4977,0;2.3397,2.6472,0;.0014,-6.758,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-6.258,0;2.5994,-6.258,0;3.0191,-11.7993,0;6.4863,-13.8147,0;2.1675,-2.7445,0;2.1686,-4.249,0;3.4437,-13.55,0;4.7504,-11.3019,0;4.7439,-14.307,0;6.0517,-12.057,0;-.4328,-2.7445,0;.9555,-9.1951,0;1.0656,-9.8288,0;3.1509,-8.0824,0;2.5465,-7.8628,0;1.5994,-10.4658,0;2.2018,-10.6877,0;3.7971,-9.3518,0;3.6843,-8.7198,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-8.4202,0;3.5167,-10.1356,0;2.227,.9173,0;-.6189,-4.9315,0;-1.1163,-4.064,0;-1.3013,-4.7465,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.2486,-6.325,0;.2514,-7.191,0;-.4316,-7.008,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL5187776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.sdf

Formula	C₂₇H₃₆FN₃O₂
MW	453.6
InChIKey	BXFKSEBZTOEPSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.7951
PSA	44.81
MR	138.929
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.48766
PM7_Total_Energy_ev	-5417.35231
PM7_Electronic_Energy_ev	-50597.73451
PM7_Dipole_Debye	4.92806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	481.58
PM7_COSMO_Volue_cubic_ang	586.96
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.3745485681557845
OPENEYE_Name	4-(4-fluorophenoxy)-~{N}-methyl-~{N}-[2-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(c(cc1CN2CCNC(C2)C)C)N(C(=O)C3CCC(CC3)Oc4ccc(cc4)F)C
Canonical_SMILES	C[C@@H]1NCCN(C1)Cc1ccc(c(c1)C)N(C(=O)[C@@H]1CC[C@H](CC1)Oc1ccc(cc1)F)C
InChI	1/C27H36FN3O2/c1-19-16-21(18-31-15-14-29-20(2)17-31)4-13-26(19)30(3)27(32)22-5-9-24(10-6-22)33-25-11-7-23(28)8-12-25/h4,7-8,11-13,16,20,22,24,29H,5-6,9-10,14-15,17-18H2,1-3H3
InChI_3D	1S/C27H36FN3O2/c1-19-16-21(18-31-15-14-29-20(2)17-31)4-13-26(19)30(3)27(32)22-5-9-24(10-6-22)33-25-11-7-23(28)8-12-25/h4,7-8,11-13,16,20,22,24,29H,5-6,9-10,14-15,17-18H2,1-3H3/t20-,22-,24-/m0/s1
AuxInfo	1/0/N:24,25,26,1,14,15,5,6,16,17,3,4,2,18,19,7,20,27,9,23,8,21,12,22,11,10,13,33,28,30,29,31,32/E:(5,6)(7,8)(9,10)(11,12)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s7;s2d9;s3d4;s5d6;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s9;s23;;s8;s18s23;s19s20s27;s10s13s26;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:1.7349,-2.9951,0;1.7349,-4.0003,0;3.8778,-13.3019,0;4.7497,-11.8019,0;4.7468,-13.807,0;5.6187,-12.307,0;-.0001,-2.9951,0;.8674,-2.4976,0;-.0001,-4.0003,0;.8674,-4.508,0;3.8836,-12.3018,0;5.6217,-13.3121,0;1.7334,-6.758,0;1.3878,-9.4464,0;2.7179,-8.3324,0;2.0331,-10.217,0;3.3633,-9.1031,0;0,1.0051,0;;1.7348,0,0;1.7334,-8.508,0;3.0242,-10.0493,0;1.7348,1.0051,0;-.8676,-4.4977,0;2.3397,2.6472,0;.0014,-6.758,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-6.258,0;2.5994,-6.258,0;3.0191,-11.7993,0;6.4863,-13.8147,0;2.1675,-2.7445,0;2.1686,-4.249,0;3.4437,-13.55,0;4.7504,-11.3019,0;4.7439,-14.307,0;6.0517,-12.057,0;-.4328,-2.7445,0;.9555,-9.1951,0;1.0656,-9.8288,0;3.1509,-8.0824,0;2.5465,-7.8628,0;1.5994,-10.4658,0;2.2018,-10.6877,0;3.7971,-9.3518,0;3.6843,-8.7198,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-8.4202,0;3.5167,-10.1356,0;2.227,.9173,0;-.6189,-4.9315,0;-1.1163,-4.064,0;-1.3013,-4.7465,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.2486,-6.325,0;.2514,-7.191,0;-.4316,-7.008,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL5187776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p0.sdf