CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107382_p0 (7878)

Formula C₃₀H₃₆F₂N₄O₄

MW 554.64

InChIKey ATODTSRMPBDUGC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 4.8212

PSA 106.09

MR 153.274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.51042

PM7_Total_Energy_ev -7027.4377

PM7_Electronic_Energy_ev -66714.01172

PM7_Dipole_Debye 6.48028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.864

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 526.52

PM7_COSMO_Volue_cubic_ang 679.63

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 7.864

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 2.433485443211399

OPENEYE_Name ~{N}-[(2,5-difluorophenyl)methyl]-4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F

InChI 1/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/f/h34H

InChI_3D 1S/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/t27-/m0/s1

AuxInfo 1/1/N:1,2,9,3,4,5,6,7,8,10,25,20,21,27,22,23,11,26,28,29,12,13,17,14,24,15,30,16,18,19,39,40,34,33,32,31,36,37,35,38/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11;s3d4;s5d6;s7d8;s9d11;s10d13;;;;s20;s21;s20s21;s12;s13;s25;;;s28s29;s19s22s23;s14s24;s19s26;s27s28;d19;s15;s30;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;s37;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-2.6056,7.5079,0;.8734,5.513,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;

Duplicates CHEMBL107382_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.sdf

Formula	C₃₀H₃₆F₂N₄O₄
MW	554.64
InChIKey	ATODTSRMPBDUGC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	4.8212
PSA	106.09
MR	153.274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.51042
PM7_Total_Energy_ev	-7027.4377
PM7_Electronic_Energy_ev	-66714.01172
PM7_Dipole_Debye	6.48028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.864
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	526.52
PM7_COSMO_Volue_cubic_ang	679.63
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	7.864
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	2.433485443211399
OPENEYE_Name	~{N}-[(2,5-difluorophenyl)methyl]-4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCc4cc(ccc4F)F
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NCc1cc(F)ccc1F
InChI	1/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/f/h34H
InChI_3D	1S/C30H36F2N4O4/c31-23-3-10-29(32)22(17-23)18-34-30(39)36-15-12-25(13-16-36)35-24-4-1-21(2-5-24)11-14-33-19-27(38)20-40-28-8-6-26(37)7-9-28/h1-10,17,25,27,33,35,37-38H,11-16,18-20H2,(H,34,39)/t27-/m0/s1
AuxInfo	1/1/N:1,2,9,3,4,5,6,7,8,10,25,20,21,27,22,23,11,26,28,29,12,13,17,14,24,15,30,16,18,19,39,40,34,33,32,31,36,37,35,38/E:(1,2)(4,5)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s11;s3d4;s5d6;s7d8;s9d11;s10d13;;;;s20;s21;s20s21;s12;s13;s25;;;s28s29;s19s22s23;s14s24;s19s26;s27s28;d19;s15;s30;s16s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;s36;s37;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;-.875,7.5155,0;-.003,7.0155,0;-1.738,6.0104,0;.0912,-4.1695,0;-.866,5.5104,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;-1.7381,7.0105,0;.0059,6.0104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2517,-5.1089,0;-.866,4.5104,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-2.6056,7.5079,0;.8734,5.513,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-.8772,8.0155,0;.4286,7.2681,0;-2.1707,5.7598,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.218,-5.2803,0;-.7214,-4.9374,0;-.366,4.5104,0;-1.366,4.5104,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;
Duplicates	CHEMBL107382_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107382_p0.sdf