CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187928_p7 (2529871)

Formula C₂₇H₃₇FN₃O₂

MW 454.61

InChIKey GJHNTJDKWVLGHO-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 45.23367

PM7_Total_Energy_ev -5424.56699

PM7_Electronic_Energy_ev -48264.52691

PM7_Dipole_Debye 40.00826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 490.65

PM7_COSMO_Volue_cubic_ang 578.14

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -6.887

PM7_Electronigativity_ev 6.887

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 7.1777798123486685

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

SMILES c1cc(cc(c1CN2CC[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(c(c1)C)CN1CC[NH2+][C@H](C1)C)C

InChI 1/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/p+1/fC27H37FN3O2/h29H/q+1

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

AuxInfo 1/1/N:24,25,26,1,14,15,5,6,2,16,17,3,4,18,19,7,20,27,9,23,21,8,12,10,22,11,13,33,28,30,29,31,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;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:-.0001,-2.9951,0;-.0001,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0519,0;4.7468,-13.057,0;5.6187,-11.557,0;1.7349,-4.0003,0;.8674,-2.4976,0;1.7349,-2.9951,0;.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;2.6002,-2.4938,0;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;-.4338,-4.249,0;3.4437,-12.8,0;4.7504,-10.5519,0;4.7439,-13.557,0;6.0517,-11.307,0;2.1686,-4.249,0;.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;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL5187928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.sdf

Formula	C₂₇H₃₇FN₃O₂
MW	454.61
InChIKey	GJHNTJDKWVLGHO-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	45.23367
PM7_Total_Energy_ev	-5424.56699
PM7_Electronic_Energy_ev	-48264.52691
PM7_Dipole_Debye	40.00826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	490.65
PM7_COSMO_Volue_cubic_ang	578.14
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-6.887
PM7_Electronigativity_ev	6.887
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	7.1777798123486685
OPENEYE_Name	4-(4-fluorophenoxy)-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1CN2CC[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(c(c1)C)CN1CC[NH2+][C@H](C1)C)C
InChI	1/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/p+1/fC27H37FN3O2/h29H/q+1
InChI_3D	1S/C27H36FN3O2/c1-19-16-24(9-4-22(19)18-31-15-14-29-20(2)17-31)30(3)27(32)21-5-10-25(11-6-21)33-26-12-7-23(28)8-13-26/h4,7-9,12-13,16,20-21,25,29H,5-6,10-11,14-15,17-18H2,1-3H3/p+1/t20-,21-,25-/m0/s1
AuxInfo	1/1/N:24,25,26,1,14,15,5,6,2,16,17,3,4,18,19,7,20,27,9,23,21,8,12,10,22,11,13,33,28,30,29,31,32/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;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:-.0001,-2.9951,0;-.0001,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0519,0;4.7468,-13.057,0;5.6187,-11.557,0;1.7349,-4.0003,0;.8674,-2.4976,0;1.7349,-2.9951,0;.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;2.6002,-2.4938,0;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;-.4338,-4.249,0;3.4437,-12.8,0;4.7504,-10.5519,0;4.7439,-13.557,0;6.0517,-11.307,0;2.1686,-4.249,0;.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;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.2514,-6.441,0;-.2486,-5.575,0;-.4316,-6.258,0;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL5187928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187928_p7.sdf