CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187975_p7 (2529915)

Formula C₂₅H₃₃FN₃O₂

MW 426.55

InChIKey PYRSAVVVXYWAJX-XJMRRUBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.7496

PSA 58.18

MR 130.024

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.46382

PM7_Total_Energy_ev -5124.89454

PM7_Electronic_Energy_ev -42628.48216

PM7_Dipole_Debye 40.13993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 467.84

PM7_COSMO_Volue_cubic_ang 532.18

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 6.573

PM7_Global_Hardness_ev 3.2865

PM7_Global_Softness_ev 0.3042750646584512

PM7_Chemical_Potential_ev -6.9495

PM7_Electronigativity_ev 6.9495

PM7_Back_Donation_Energy_ev -0.821625

PM7_Electrophilicity_ev 7.347565837517116

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

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

Canonical_SMILES O=C([C@@H]1CC[C@H](CC1)Oc1ccc(cc1)F)Nc1ccc(cc1)CN1CC[NH2+][C@H](C1)C

InChI 1/C25H32FN3O2/c1-18-16-29(15-14-27-18)17-19-2-8-22(9-3-19)28-25(30)20-4-10-23(11-5-20)31-24-12-6-21(26)7-13-24/h2-3,6-9,12-13,18,20,23,27H,4-5,10-11,14-17H2,1H3,(H,28,30)/p+1/fC25H33FN3O2/h27-28H/q+1

InChI_3D 1S/C25H32FN3O2/c1-18-16-29(15-14-27-18)17-19-2-8-22(9-3-19)28-25(30)20-4-10-23(11-5-20)31-24-12-6-21(26)7-13-24/h2-3,6-9,12-13,18,20,23,27H,4-5,10-11,14-17H2,1H3,(H,28,30)/p+1/t18-,20-,23-/m0/s1

AuxInfo 1/1/N:24,1,2,14,15,7,8,3,4,16,17,5,6,18,19,20,25,23,9,21,12,10,22,11,13,31,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s23;s9;s18s23;s19s20s25;s10s13;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;s26;s28;s26;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0518,0;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;.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;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;3.4437,-12.7999,0;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;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;.4344,-5.758,0;1.1895,1.895,0;

Duplicates CHEMBL5187975_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.sdf

Formula	C₂₅H₃₃FN₃O₂
MW	426.55
InChIKey	PYRSAVVVXYWAJX-XJMRRUBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.7496
PSA	58.18
MR	130.024
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.46382
PM7_Total_Energy_ev	-5124.89454
PM7_Electronic_Energy_ev	-42628.48216
PM7_Dipole_Debye	40.13993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	467.84
PM7_COSMO_Volue_cubic_ang	532.18
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	6.573
PM7_Global_Hardness_ev	3.2865
PM7_Global_Softness_ev	0.3042750646584512
PM7_Chemical_Potential_ev	-6.9495
PM7_Electronigativity_ev	6.9495
PM7_Back_Donation_Energy_ev	-0.821625
PM7_Electrophilicity_ev	7.347565837517116
OPENEYE_Name	4-(4-fluorophenoxy)-~{N}-[4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(ccc1CN2CC[NH2+]C(C2)C)NC(=O)C3CCC(CC3)Oc4ccc(cc4)F
Canonical_SMILES	O=C([C@@H]1CC[C@H](CC1)Oc1ccc(cc1)F)Nc1ccc(cc1)CN1CC[NH2+][C@H](C1)C
InChI	1/C25H32FN3O2/c1-18-16-29(15-14-27-18)17-19-2-8-22(9-3-19)28-25(30)20-4-10-23(11-5-20)31-24-12-6-21(26)7-13-24/h2-3,6-9,12-13,18,20,23,27H,4-5,10-11,14-17H2,1H3,(H,28,30)/p+1/fC25H33FN3O2/h27-28H/q+1
InChI_3D	1S/C25H32FN3O2/c1-18-16-29(15-14-27-18)17-19-2-8-22(9-3-19)28-25(30)20-4-10-23(11-5-20)31-24-12-6-21(26)7-13-24/h2-3,6-9,12-13,18,20,23,27H,4-5,10-11,14-17H2,1H3,(H,28,30)/p+1/t18-,20-,23-/m0/s1
AuxInfo	1/1/N:24,1,2,14,15,7,8,3,4,16,17,5,6,18,19,20,25,23,9,21,12,10,22,11,13,31,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s23;s9;s18s23;s19s20s25;s10s13;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;s26;s28;s26;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;3.8778,-12.5519,0;4.7497,-11.0518,0;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;.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;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;3.4437,-12.7999,0;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;.3674,-1.4976,0;1.3674,-1.4976,0;.5453,1.895,0;.4344,-5.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5187975_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187975_p7.sdf