CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197317_p0 (2540181)

Formula C₃₂H₃₀F₂N₄O₄

MW 572.61

InChIKey JEFMBVGLEOZFLA-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 6.5984

PSA 83.14

MR 162.311

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.51231

PM7_Total_Energy_ev -7191.4695

PM7_Electronic_Energy_ev -65049.54833

PM7_Dipole_Debye 5.73459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 564.27

PM7_COSMO_Volue_cubic_ang 665.65

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.765428169674244

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

SMILES c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)Cc5ccc(cc5)F

Canonical_SMILES CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCN(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)/f/h35-36H

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8543,-8.2618,0;-.8807,-8.2567,0;-.0001,4.0101,0;1.7349,4.0101,0;.8572,-7.2566,0;-.8778,-7.2515,0;5.8537,-4.6388,0;4.9884,-3.135,0;-.0001,5.0153,0;1.7349,5.0153,0;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;.8674,3.5126,0;1.7334,-2.9976,0;-.0088,-6.7464,0;4.9898,-4.1351,0;.8637,-4.4989,0;2.6077,-4.5066,0;.8674,5.523,0;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;.8674,2.5126,0;.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;.8674,6.523,0;7.5991,-2.6336,0;1.2862,-8.5137,0;-1.3141,-8.5061,0;-.4327,3.7595,0;2.1676,3.7595,0;1.2917,-7.0091,0;-1.3108,-7.0016,0;5.8522,-5.1388,0;4.5553,-2.885,0;-.4338,5.264,0;2.1686,5.264,0;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;1.3674,2.5126,0;.3674,2.5126,0;2.1664,-1.7476,0;1.2808,-10.0105,0;

Duplicates CHEMBL5197317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.sdf

Formula	C₃₂H₃₀F₂N₄O₄
MW	572.61
InChIKey	JEFMBVGLEOZFLA-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	6.5984
PSA	83.14
MR	162.311
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.51231
PM7_Total_Energy_ev	-7191.4695
PM7_Electronic_Energy_ev	-65049.54833
PM7_Dipole_Debye	5.73459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	564.27
PM7_COSMO_Volue_cubic_ang	665.65
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.765428169674244
OPENEYE_Name	~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)Cc5ccc(cc5)F
Canonical_SMILES	CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCN(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)/f/h35-36H
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8543,-8.2618,0;-.8807,-8.2567,0;-.0001,4.0101,0;1.7349,4.0101,0;.8572,-7.2566,0;-.8778,-7.2515,0;5.8537,-4.6388,0;4.9884,-3.135,0;-.0001,5.0153,0;1.7349,5.0153,0;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;.8674,3.5126,0;1.7334,-2.9976,0;-.0088,-6.7464,0;4.9898,-4.1351,0;.8637,-4.4989,0;2.6077,-4.5066,0;.8674,5.523,0;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;.8674,2.5126,0;.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;.8674,6.523,0;7.5991,-2.6336,0;1.2862,-8.5137,0;-1.3141,-8.5061,0;-.4327,3.7595,0;2.1676,3.7595,0;1.2917,-7.0091,0;-1.3108,-7.0016,0;5.8522,-5.1388,0;4.5553,-2.885,0;-.4338,5.264,0;2.1686,5.264,0;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;1.3674,2.5126,0;.3674,2.5126,0;2.1664,-1.7476,0;1.2808,-10.0105,0;
Duplicates	CHEMBL5197317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197317_p0.sdf