CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187776_p7 (2529711)

Formula C₂₇H₃₇FN₃O₂

MW 454.61

InChIKey BXFKSEBZTOEPSP-JGFGSRSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

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 4.62

logP 5.0093

PSA 49.39

MR 139.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.88412

PM7_Total_Energy_ev -5424.57507

PM7_Electronic_Energy_ev -51984.67911

PM7_Dipole_Debye 25.46896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 461.02

PM7_COSMO_Volue_cubic_ang 593.83

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -7.276

PM7_Electronigativity_ev 7.276

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 7.387688529165504

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

SMILES c1cc(c(cc1CN2CC[NH2+]C(C2)C)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(cc1C)CN1CC[NH2+][C@H](C1)C)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/p+1/fC27H37FN3O2/h29H/q+1

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/p+1/t20-,22-,24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL5187776_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.sdf

Formula	C₂₇H₃₇FN₃O₂
MW	454.61
InChIKey	BXFKSEBZTOEPSP-JGFGSRSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
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	4.62
logP	5.0093
PSA	49.39
MR	139.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.88412
PM7_Total_Energy_ev	-5424.57507
PM7_Electronic_Energy_ev	-51984.67911
PM7_Dipole_Debye	25.46896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	461.02
PM7_COSMO_Volue_cubic_ang	593.83
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-7.276
PM7_Electronigativity_ev	7.276
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	7.387688529165504
OPENEYE_Name	4-(4-fluorophenoxy)-~{N}-methyl-~{N}-[2-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(c(cc1CN2CC[NH2+]C(C2)C)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(cc1C)CN1CC[NH2+][C@H](C1)C)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/p+1/fC27H37FN3O2/h29H/q+1
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/p+1/t20-,22-,24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL5187776_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187776_p7.sdf