CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198609_s0_p7 (2541533)

Formula C₄₆H₅₁F₃N₁₁O₇

MW 926.98

InChIKey HLDZFDOEIBZQRP-XELFESDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 118

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 124

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 18

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 3.72

logP 6.5943

PSA 220.53

MR 258.469

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.26515

PM7_Total_Energy_ev -11844.39232

PM7_Electronic_Energy_ev -150395.79291

PM7_Dipole_Debye 35.41837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 810.56

PM7_COSMO_Volue_cubic_ang 1073.28

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 6.15

PM7_Global_Hardness_ev 3.075

PM7_Global_Softness_ev 0.3252032520325203

PM7_Chemical_Potential_ev -6.957

PM7_Electronigativity_ev 6.957

PM7_Back_Donation_Energy_ev -0.76875

PM7_Electrophilicity_ev 7.869894146341464

OPENEYE_Name ~{N}-[3-[[2-[4-[4-[2-[6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]hexylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc2c(c(c1)NCCCCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/p+1/fC46H51F3N11O7/h51,53-56,58H/q+1

InChI_3D 1S/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/p+1/t35-/m1/s1

AuxInfo 1/1/N:27,38,28,40,41,42,43,2,1,7,6,3,5,4,8,32,31,44,45,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,46,65,66,67,56,57,47,55,53,54,49,48,52,50,51,62,60,63,61,58,59,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s43;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s44;s30s45;d23;d24;d25;d26;d29;d30;s20s38;s46;s46;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s49;s53;s54;s55;s56;s57;s52;/rC:;-10.8814,-16.1103,0;.868,.5079,0;-10.4548,-9.8799,0;0,-1.0058,0;-11.5274,-15.3469,0;-11.224,-17.0553,0;-10.7997,-10.8186,0;-8.8244,-10.4736,0;-12.8551,-16.464,0;-13.1139,-12.1044,0;1.736,0,0;1.736,-1.0071,0;-13.4578,-13.0489,0;-9.4705,-9.7035,0;-12.5125,-15.519,0;-12.2125,-17.237,0;.868,-1.5037,0;-10.1536,-11.5887,0;-9.1627,-11.4201,0;-12.813,-13.8132,0;-11.4838,-12.698,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-13.2349,-20.0574,0;-13.8787,-19.2922,0;-13.5379,-18.3521,0;-6.0625,-5.4998,0;5.626,1.128,0;4.863,.4815,0;-8.1447,-8.5911,0;-9.7757,-8,0;-7.8022,-7.6461,0;-9.4332,-7.055,0;5.0358,-.5035,0;-7.5352,-12.0126,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-2.5978,-4.5017,0;-.8652,-3.5027,0;-3.4641,-5.0013,0;.0011,-3.0032,0;-4.3304,-5.5008,0;-15.1809,-13.3549,0;-12.1252,-11.9244,0;-11.8277,-13.6425,0;6.7536,-.2023,0;-9.1298,-8.7634,0;3.2858,-.5036,0;-8.4448,-6.8734,0;-13.1552,-14.7529,0;-10.4985,-12.5274,0;-12.5533,-18.1771,0;.8674,-2.5037,0;-5.1967,-6.0003,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-14.1817,-17.5868,0;-6.0619,-4.4998,0;-8.52,-12.1862,0;-15.006,-14.3395,0;-15.3557,-12.3703,0;-16.1655,-13.5297,0;-.4337,.2487,0;-10.3892,-16.0221,0;.868,1.0079,0;-10.7762,-9.4969,0;-.4327,-1.2564,0;-11.357,-14.8769,0;-10.9009,-17.437,0;-11.2922,-10.9047,0;-8.3323,-10.3854,0;-13.3476,-16.55,0;-13.4364,-11.7223,0;-13.4053,-20.5275,0;-12.7426,-19.9699,0;-14.371,-19.3797,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.145,-9.0911,0;-7.6523,-8.6777,0;-10.2093,-7.751,0;-10.0959,-8.384,0;-7.3694,-7.8964,0;-7.4799,-7.2639,0;-9.4358,-6.555,0;-9.9259,-6.9698,0;4.9495,-.996,0;-7.622,-11.5202,0;-7.4484,-12.5051,0;-7.0428,-11.9259,0;-7.1785,-5.5661,0;-6.679,-6.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;7.2238,-.3724,0;-13.6476,-14.8396,0;-10.1783,-12.9114,0;-12.2314,-18.5597,0;1.3003,-2.7539,0;-5.197,-6.5003,0;-8.6174,-6.4042,0;

Duplicates CHEMBL5198609_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.sdf

Formula	C₄₆H₅₁F₃N₁₁O₇
MW	926.98
InChIKey	HLDZFDOEIBZQRP-XELFESDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	118
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	124
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	18
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	3.72
logP	6.5943
PSA	220.53
MR	258.469
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.26515
PM7_Total_Energy_ev	-11844.39232
PM7_Electronic_Energy_ev	-150395.79291
PM7_Dipole_Debye	35.41837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	810.56
PM7_COSMO_Volue_cubic_ang	1073.28
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	6.15
PM7_Global_Hardness_ev	3.075
PM7_Global_Softness_ev	0.3252032520325203
PM7_Chemical_Potential_ev	-6.957
PM7_Electronigativity_ev	6.957
PM7_Back_Donation_Energy_ev	-0.76875
PM7_Electrophilicity_ev	7.869894146341464
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]hexylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCCCCNC(=O)C[NH+]3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/p+1/fC46H51F3N11O7/h51,53-56,58H/q+1
InChI_3D	1S/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/p+1/t35-/m1/s1
AuxInfo	1/1/N:27,38,28,40,41,42,43,2,1,7,6,3,5,4,8,32,31,44,45,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,46,65,66,67,56,57,47,55,53,54,49,48,52,50,51,62,60,63,61,58,59,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s43;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s44;s30s45;d23;d24;d25;d26;d29;d30;s20s38;s46;s46;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s49;s53;s54;s55;s56;s57;s52;/rC:;-10.8814,-16.1103,0;.868,.5079,0;-10.4548,-9.8799,0;0,-1.0058,0;-11.5274,-15.3469,0;-11.224,-17.0553,0;-10.7997,-10.8186,0;-8.8244,-10.4736,0;-12.8551,-16.464,0;-13.1139,-12.1044,0;1.736,0,0;1.736,-1.0071,0;-13.4578,-13.0489,0;-9.4705,-9.7035,0;-12.5125,-15.519,0;-12.2125,-17.237,0;.868,-1.5037,0;-10.1536,-11.5887,0;-9.1627,-11.4201,0;-12.813,-13.8132,0;-11.4838,-12.698,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-13.2349,-20.0574,0;-13.8787,-19.2922,0;-13.5379,-18.3521,0;-6.0625,-5.4998,0;5.626,1.128,0;4.863,.4815,0;-8.1447,-8.5911,0;-9.7757,-8,0;-7.8022,-7.6461,0;-9.4332,-7.055,0;5.0358,-.5035,0;-7.5352,-12.0126,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-2.5978,-4.5017,0;-.8652,-3.5027,0;-3.4641,-5.0013,0;.0011,-3.0032,0;-4.3304,-5.5008,0;-15.1809,-13.3549,0;-12.1252,-11.9244,0;-11.8277,-13.6425,0;6.7536,-.2023,0;-9.1298,-8.7634,0;3.2858,-.5036,0;-8.4448,-6.8734,0;-13.1552,-14.7529,0;-10.4985,-12.5274,0;-12.5533,-18.1771,0;.8674,-2.5037,0;-5.1967,-6.0003,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-14.1817,-17.5868,0;-6.0619,-4.4998,0;-8.52,-12.1862,0;-15.006,-14.3395,0;-15.3557,-12.3703,0;-16.1655,-13.5297,0;-.4337,.2487,0;-10.3892,-16.0221,0;.868,1.0079,0;-10.7762,-9.4969,0;-.4327,-1.2564,0;-11.357,-14.8769,0;-10.9009,-17.437,0;-11.2922,-10.9047,0;-8.3323,-10.3854,0;-13.3476,-16.55,0;-13.4364,-11.7223,0;-13.4053,-20.5275,0;-12.7426,-19.9699,0;-14.371,-19.3797,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.145,-9.0911,0;-7.6523,-8.6777,0;-10.2093,-7.751,0;-10.0959,-8.384,0;-7.3694,-7.8964,0;-7.4799,-7.2639,0;-9.4358,-6.555,0;-9.9259,-6.9698,0;4.9495,-.996,0;-7.622,-11.5202,0;-7.4484,-12.5051,0;-7.0428,-11.9259,0;-7.1785,-5.5661,0;-6.679,-6.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;7.2238,-.3724,0;-13.6476,-14.8396,0;-10.1783,-12.9114,0;-12.2314,-18.5597,0;1.3003,-2.7539,0;-5.197,-6.5003,0;-8.6174,-6.4042,0;
Duplicates	CHEMBL5198609_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p7.sdf