CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197317_p7 (2540182)

Formula C₃₂H₃₁F₂N₄O₄

MW 573.62

InChIKey JEFMBVGLEOZFLA-BSAALJARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 6.8126

PSA 84.34

MR 163.274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57288

PM7_Total_Energy_ev -7198.56777

PM7_Electronic_Energy_ev -66100.36646

PM7_Dipole_Debye 28.46726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -4.272

PM7_COSMO_Area_square_ang 564.14

PM7_COSMO_Volue_cubic_ang 671.78

PM7_Electron_Affinity_ev 4.272

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -7.5865

PM7_Electronigativity_ev 7.5865

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 8.682302345753508

OPENEYE_Name ~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxamide

SMILES c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F

Canonical_SMILES CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CC[NH+](CC1)Cc1ccc(cc1)F

InChI 1/C32H30F2N4O4/c1-35-31(39)23-4-10-27(11-5-23)41-29-18-26(19-30(20-29)42-28-12-8-25(34)9-13-28)36-32(40)38-16-14-37(15-17-38)21-22-2-6-24(33)7-3-22/h2-13,18-20H,14-17,21H2,1H3,(H,35,39)(H,36,40)/p+1/fC32H31F2N4O4/h35-37H/q+1

InChI_3D 1S/C32H30F2N4O4/c1-35-31(39)23-4-10-27(11-5-23)41-29-18-26(19-30(20-29)42-28-12-8-25(34)9-13-28)36-32(40)38-16-14-37(15-17-38)21-22-2-6-24(33)7-3-22/h2-13,18-20H,14-17,21H2,1H3,(H,35,39)(H,36,40)/p+1

AuxInfo 1/1/N:31,3,4,1,2,9,10,11,12,5,6,7,8,29,30,27,28,13,14,15,32,17,16,23,24,18,19,20,21,22,25,26,41,42,36,35,34,33,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s1d2;s3d4;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;;;;s27;s28;;s17;s26s27s28;s29s30s32;s18s26;s25s31;d25;d26;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s35;s36;s34;/rC:.8543,-8.2618,0;-.8807,-8.2567,0;-1.8883,3.4374,0;-.5614,4.5552,0;.8572,-7.2566,0;-.8778,-7.2515,0;5.8537,-4.6388,0;4.9884,-3.135,0;-2.5359,4.2062,0;-1.209,5.324,0;6.7249,-4.1375,0;5.8596,-2.6337,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-.0146,-8.7568,0;-.9043,3.6158,0;1.7334,-2.9976,0;-.0088,-6.7464,0;4.9898,-4.1351,0;.8637,-4.4989,0;2.6077,-4.5066,0;-2.1995,5.1534,0;6.7323,-3.1324,0;-.0175,-9.7568,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8441,-11.2593,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.847,-10.2593,0;-.885,-10.2542,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;-2.8438,5.9182,0;7.5991,-2.6336,0;1.2862,-8.5137,0;-1.3141,-8.5061,0;-2.0577,2.967,0;-.069,4.6423,0;1.2917,-7.0091,0;-1.3108,-7.0016,0;5.8522,-5.1388,0;4.5553,-2.885,0;-3.0279,4.117,0;-1.0375,5.7937,0;7.1568,-4.3894,0;5.8589,-2.1337,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3441,-11.2607,0;.3441,-11.2578,0;.8427,-11.7593,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-1.7476,0;1.2808,-10.0105,0;1.1895,1.895,0;

Duplicates CHEMBL5197317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.sdf

Formula	C₃₂H₃₁F₂N₄O₄
MW	573.62
InChIKey	JEFMBVGLEOZFLA-BSAALJARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	6.8126
PSA	84.34
MR	163.274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57288
PM7_Total_Energy_ev	-7198.56777
PM7_Electronic_Energy_ev	-66100.36646
PM7_Dipole_Debye	28.46726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-4.272
PM7_COSMO_Area_square_ang	564.14
PM7_COSMO_Volue_cubic_ang	671.78
PM7_Electron_Affinity_ev	4.272
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-7.5865
PM7_Electronigativity_ev	7.5865
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	8.682302345753508
OPENEYE_Name	~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CC[NH+](CC4)Cc5ccc(cc5)F
Canonical_SMILES	CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CC[NH+](CC1)Cc1ccc(cc1)F
InChI	1/C32H30F2N4O4/c1-35-31(39)23-4-10-27(11-5-23)41-29-18-26(19-30(20-29)42-28-12-8-25(34)9-13-28)36-32(40)38-16-14-37(15-17-38)21-22-2-6-24(33)7-3-22/h2-13,18-20H,14-17,21H2,1H3,(H,35,39)(H,36,40)/p+1/fC32H31F2N4O4/h35-37H/q+1
InChI_3D	1S/C32H30F2N4O4/c1-35-31(39)23-4-10-27(11-5-23)41-29-18-26(19-30(20-29)42-28-12-8-25(34)9-13-28)36-32(40)38-16-14-37(15-17-38)21-22-2-6-24(33)7-3-22/h2-13,18-20H,14-17,21H2,1H3,(H,35,39)(H,36,40)/p+1
AuxInfo	1/1/N:31,3,4,1,2,9,10,11,12,5,6,7,8,29,30,27,28,13,14,15,32,17,16,23,24,18,19,20,21,22,25,26,41,42,36,35,34,33,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s1d2;s3d4;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;;;;s27;s28;;s17;s26s27s28;s29s30s32;s18s26;s25s31;d25;d26;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s35;s36;s34;/rC:.8543,-8.2618,0;-.8807,-8.2567,0;-1.8883,3.4374,0;-.5614,4.5552,0;.8572,-7.2566,0;-.8778,-7.2515,0;5.8537,-4.6388,0;4.9884,-3.135,0;-2.5359,4.2062,0;-1.209,5.324,0;6.7249,-4.1375,0;5.8596,-2.6337,0;.8681,-3.4989,0;2.6032,-3.5015,0;1.7335,-5.0028,0;-.0146,-8.7568,0;-.9043,3.6158,0;1.7334,-2.9976,0;-.0088,-6.7464,0;4.9898,-4.1351,0;.8637,-4.4989,0;2.6077,-4.5066,0;-2.1995,5.1534,0;6.7323,-3.1324,0;-.0175,-9.7568,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8441,-11.2593,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.847,-10.2593,0;-.885,-10.2542,0;.0014,-1.9976,0;-.0037,-4.9964,0;3.473,-5.0079,0;-2.8438,5.9182,0;7.5991,-2.6336,0;1.2862,-8.5137,0;-1.3141,-8.5061,0;-2.0577,2.967,0;-.069,4.6423,0;1.2917,-7.0091,0;-1.3108,-7.0016,0;5.8522,-5.1388,0;4.5553,-2.885,0;-3.0279,4.117,0;-1.0375,5.7937,0;7.1568,-4.3894,0;5.8589,-2.1337,0;.4354,-3.2482,0;3.0359,-3.2508,0;1.7313,-5.5028,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3441,-11.2607,0;.3441,-11.2578,0;.8427,-11.7593,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-1.7476,0;1.2808,-10.0105,0;1.1895,1.895,0;
Duplicates	CHEMBL5197317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p7.sdf