CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197045_p7 (2539897)

Formula C₂₆H₃₅FN₃O₂

MW 440.58

InChIKey XSRJNPUCQNDPRR-NPTXWHFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.7009

PSA 49.39

MR 134.925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.02136

PM7_Total_Energy_ev -5274.40198

PM7_Electronic_Energy_ev -45414.89865

PM7_Dipole_Debye 40.72967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 478.99

PM7_COSMO_Volue_cubic_ang 553.4

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 6.555

PM7_Global_Hardness_ev 3.2775

PM7_Global_Softness_ev 0.30511060259344014

PM7_Chemical_Potential_ev -6.9285

PM7_Electronigativity_ev 6.9285

PM7_Back_Donation_Energy_ev -0.819375

PM7_Electrophilicity_ev 7.323281807780321

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

SMILES c1cc(ccc1CN2CC[NH2+]C(C2)C)N(C(=O)C3CCC(CC3)Oc4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(cc1)CN1CC[NH2+][C@H](C1)C)C

InChI 1/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/p+1/fC26H35FN3O2/h28H/q+1

InChI_3D 1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/p+1/t19-,21-,24-/m0/s1

AuxInfo 1/1/N:24,25,1,2,14,15,7,8,3,4,16,17,5,6,18,19,20,26,23,9,21,12,10,22,11,13,32,27,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s23;;s9;s18s23;s19s20s26;s10s13s25;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;s27;s27;/rC:-.0001,-2.9951,0;1.7349,-2.9951,0;-.0001,-4.0003,0;1.7349,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0519,0;4.7468,-13.057,0;5.6187,-11.557,0;.8674,-2.4976,0;.8674,-4.508,0;3.8836,-11.5518,0;5.6217,-12.5621,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.3397,2.6472,0;.0014,-6.008,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;3.0191,-11.0493,0;6.4863,-13.0647,0;-.4328,-2.7445,0;2.1675,-2.7445,0;-.4338,-4.249,0;2.1686,-4.249,0;3.4437,-12.8,0;4.7504,-10.5519,0;4.7439,-13.557,0;6.0517,-11.307,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL5197045_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.sdf

Formula	C₂₆H₃₅FN₃O₂
MW	440.58
InChIKey	XSRJNPUCQNDPRR-NPTXWHFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.7009
PSA	49.39
MR	134.925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.02136
PM7_Total_Energy_ev	-5274.40198
PM7_Electronic_Energy_ev	-45414.89865
PM7_Dipole_Debye	40.72967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	478.99
PM7_COSMO_Volue_cubic_ang	553.4
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	6.555
PM7_Global_Hardness_ev	3.2775
PM7_Global_Softness_ev	0.30511060259344014
PM7_Chemical_Potential_ev	-6.9285
PM7_Electronigativity_ev	6.9285
PM7_Back_Donation_Energy_ev	-0.819375
PM7_Electrophilicity_ev	7.323281807780321
OPENEYE_Name	4-(4-fluorophenoxy)-~{N}-methyl-~{N}-[4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(ccc1CN2CC[NH2+]C(C2)C)N(C(=O)C3CCC(CC3)Oc4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(cc1)CN1CC[NH2+][C@H](C1)C)C
InChI	1/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/p+1/fC26H35FN3O2/h28H/q+1
InChI_3D	1S/C26H34FN3O2/c1-19-17-30(16-15-28-19)18-20-3-9-23(10-4-20)29(2)26(31)21-5-11-24(12-6-21)32-25-13-7-22(27)8-14-25/h3-4,7-10,13-14,19,21,24,28H,5-6,11-12,15-18H2,1-2H3/p+1/t19-,21-,24-/m0/s1
AuxInfo	1/1/N:24,25,1,2,14,15,7,8,3,4,16,17,5,6,18,19,20,26,23,9,21,12,10,22,11,13,32,27,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s23;;s9;s18s23;s19s20s26;s10s13s25;d13;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;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;s27;s27;/rC:-.0001,-2.9951,0;1.7349,-2.9951,0;-.0001,-4.0003,0;1.7349,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0519,0;4.7468,-13.057,0;5.6187,-11.557,0;.8674,-2.4976,0;.8674,-4.508,0;3.8836,-11.5518,0;5.6217,-12.5621,0;1.7334,-6.008,0;1.3878,-8.6964,0;2.7179,-7.5824,0;2.0331,-9.467,0;3.3633,-8.3531,0;0,1.0051,0;;1.7348,0,0;1.7334,-7.758,0;3.0242,-9.2993,0;1.7348,1.0051,0;2.3397,2.6472,0;.0014,-6.008,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;2.5994,-5.508,0;3.0191,-11.0493,0;6.4863,-13.0647,0;-.4328,-2.7445,0;2.1675,-2.7445,0;-.4338,-4.249,0;2.1686,-4.249,0;3.4437,-12.8,0;4.7504,-10.5519,0;4.7439,-13.557,0;6.0517,-11.307,0;.9555,-8.4451,0;1.0656,-9.0788,0;3.1509,-7.3324,0;2.5465,-7.1128,0;1.5994,-9.7158,0;2.2018,-9.9377,0;3.7971,-8.6018,0;3.6843,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2412,-7.6702,0;3.5167,-9.3856,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.2486,-5.575,0;.2514,-6.441,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL5197045_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197045_p7.sdf