CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192337 (2534711)

Formula C₃₂H₂₈F₂N₄O₅

MW 586.6

InChIKey PDTHDKTURGXKJG-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 6.2386

PSA 100.21

MR 162.732

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.36998

PM7_Total_Energy_ev -7459.98971

PM7_Electronic_Energy_ev -66519.54513

PM7_Dipole_Debye 2.62044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 568.38

PM7_COSMO_Volue_cubic_ang 663.84

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.9327730147575544

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

SMILES c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)C(=O)c5ccc(cc5)F

Canonical_SMILES CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)F

InChI 1/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)/f/h35-36H

InChI_3D 1S/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)

AuxInfo 1/1/N:32,3,4,1,2,9,10,11,12,5,6,7,8,28,29,30,31,13,14,15,17,16,23,24,18,19,20,21,22,26,25,27,42,43,36,35,33,34,38,37,39,40,41/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s3d4;s1d2;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;s17;;;;s28;s29;;s25s28s29;s27s30s31;s18s27;s26s32;d25;d26;d27;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s35;s36;/rC:4.1236,3.6217,0;4.9955,5.1217,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;3.2545,4.1268,0;4.1264,5.6269,0;-2.6024,8.2716,0;-.8674,8.2691,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.601,9.2768,0;-.866,9.2743,0;.8667,4.5139,0;-.8684,4.5165,0;.0013,6.0178,0;-.6481,-2.3726,0;4.9897,4.1217,0;.0014,4.0126,0;3.2515,5.132,0;-1.7357,7.7729,0;.8711,5.5139,0;-.8729,5.5216,0;-2.3892,-3.3778,0;-1.7327,9.7833,0;.8674,-1.4976,0;6.5027,3.2423,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.373,4.7398,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.3701,3.7398,0;1.7334,-1.9976,0;6.4998,2.2423,0;1.7334,3.0126,0;1.7385,6.0114,0;-1.7382,6.0229,0;-3.2552,-3.8778,0;-1.7313,10.7832,0;4.1229,3.1217,0;5.4296,5.3699,0;-.2119,-3.622,0;-1.512,-1.3701,0;2.8215,3.8768,0;4.1293,6.1269,0;-3.0354,8.0216,0;-.4351,8.0178,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-3.0344,9.5262,0;-.4319,9.5224,0;1.2994,4.2632,0;-1.3011,4.2658,0;.0035,6.5178,0;-.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;7.873,4.7384,0;6.873,4.7413,0;7.3745,5.2398,0;-.4316,2.7626,0;7.8024,3.4886,0;

Duplicates CHEMBL5192337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.sdf

Formula	C₃₂H₂₈F₂N₄O₅
MW	586.6
InChIKey	PDTHDKTURGXKJG-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	6.2386
PSA	100.21
MR	162.732
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.36998
PM7_Total_Energy_ev	-7459.98971
PM7_Electronic_Energy_ev	-66519.54513
PM7_Dipole_Debye	2.62044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	568.38
PM7_COSMO_Volue_cubic_ang	663.84
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.9327730147575544
OPENEYE_Name	4-(4-fluorobenzoyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCN(CC4)C(=O)c5ccc(cc5)F
Canonical_SMILES	CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)F
InChI	1/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)/f/h35-36H
InChI_3D	1S/C32H28F2N4O5/c1-35-30(39)21-4-10-26(11-5-21)42-28-18-25(19-29(20-28)43-27-12-8-24(34)9-13-27)36-32(41)38-16-14-37(15-17-38)31(40)22-2-6-23(33)7-3-22/h2-13,18-20H,14-17H2,1H3,(H,35,39)(H,36,41)
AuxInfo	1/1/N:32,3,4,1,2,9,10,11,12,5,6,7,8,28,29,30,31,13,14,15,17,16,23,24,18,19,20,21,22,26,25,27,42,43,36,35,33,34,38,37,39,40,41/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;;;;s3d4;s1d2;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;s17;;;;s28;s29;;s25s28s29;s27s30s31;s18s27;s26s32;d25;d26;d27;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s35;s36;/rC:4.1236,3.6217,0;4.9955,5.1217,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;3.2545,4.1268,0;4.1264,5.6269,0;-2.6024,8.2716,0;-.8674,8.2691,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.601,9.2768,0;-.866,9.2743,0;.8667,4.5139,0;-.8684,4.5165,0;.0013,6.0178,0;-.6481,-2.3726,0;4.9897,4.1217,0;.0014,4.0126,0;3.2515,5.132,0;-1.7357,7.7729,0;.8711,5.5139,0;-.8729,5.5216,0;-2.3892,-3.3778,0;-1.7327,9.7833,0;.8674,-1.4976,0;6.5027,3.2423,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.373,4.7398,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.3701,3.7398,0;1.7334,-1.9976,0;6.4998,2.2423,0;1.7334,3.0126,0;1.7385,6.0114,0;-1.7382,6.0229,0;-3.2552,-3.8778,0;-1.7313,10.7832,0;4.1229,3.1217,0;5.4296,5.3699,0;-.2119,-3.622,0;-1.512,-1.3701,0;2.8215,3.8768,0;4.1293,6.1269,0;-3.0354,8.0216,0;-.4351,8.0178,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-3.0344,9.5262,0;-.4319,9.5224,0;1.2994,4.2632,0;-1.3011,4.2658,0;.0035,6.5178,0;-.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;7.873,4.7384,0;6.873,4.7413,0;7.3745,5.2398,0;-.4316,2.7626,0;7.8024,3.4886,0;
Duplicates	CHEMBL5192337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192337.sdf