CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193965_s0_p0 (2536522)

Formula C₄₆H₄₉F₃N₁₂O₈

MW 954.97

InChIKey ODSWBKRWMXTEAF-LDAXICBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 124

Rotat_Bonds 22

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 20

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 1.85

logP 5.107

PSA 248.43

MR 260.508

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.98576

PM7_Total_Energy_ev -12304.92607

PM7_Electronic_Energy_ev -171188.32234

PM7_Dipole_Debye 18.21889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.536

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 702.88

PM7_COSMO_Volue_cubic_ang 1108.33

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 7.536

PM7_Energy_Gap_ev 6.056

PM7_Global_Hardness_ev 3.028

PM7_Global_Softness_ev 0.33025099075297226

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.757

PM7_Electrophilicity_ev 3.3556908850726552

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

SMILES c1cc2c(c(c1)NCC(=O)NCCCCNC(=O)CN3CCN(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)N1CCN(CC1)CC(=O)NCCCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C46H49F3N12O8/c1-3-36(62)54-27-8-6-9-28(22-27)55-41-31(46(47,48)49)24-53-45(58-41)56-32-13-12-29(23-35(32)69-2)60-20-18-59(19-21-60)26-39(65)51-17-5-4-16-50-38(64)25-52-33-11-7-10-30-40(33)44(68)61(43(30)67)34-14-15-37(63)57-42(34)66/h3,6-13,22-24,34,52H,1,4-5,14-21,25-26H2,2H3,(H,50,64)(H,51,65)(H,54,62)(H,57,63,66)(H2,53,55,56,58)/f/h50-51,54-57H

InChI_3D 1S/C46H49F3N12O8/c1-3-36(62)54-27-8-6-9-28(22-27)55-41-31(46(47,48)49)24-53-45(58-41)56-32-13-12-29(23-35(32)69-2)60-20-18-59(19-21-60)26-39(65)51-17-5-4-16-50-38(64)25-52-33-11-7-10-30-40(33)44(68)61(43(30)67)34-14-15-37(63)57-42(34)66/h3,6-13,22-24,34,52H,1,4-5,14-21,25-26H2,2H3,(H,50,64)(H,51,65)(H,54,62)(H,57,63,66)(H2,53,55,56,58)/t34-/m1/s1

AuxInfo 1/1/N:27,39,28,43,42,2,1,7,6,3,5,4,8,33,32,45,44,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,46,67,68,69,58,57,56,47,55,53,54,49,48,52,50,51,63,61,65,64,62,59,60,66/E:(18,19)(20,21)(47,48,49)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;;s25;s32;;;s34;s35;s26s33;;s30;s31;;s42;s42;s43;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s44;s31s45;d23;d24;d25;d26;d29;d30;d31;s20s39;s46;s46;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s49;s53;s54;s55;s56;s57;s58;/rC:;-16.4753,-11.4929,0;.868,.5079,0;-12.1351,-7.0027,0;0,-1.0058,0;-16.4776,-10.4929,0;-17.3461,-11.995,0;-13.0036,-7.4985,0;-11.2706,-8.5072,0;-18.2127,-10.4919,0;-15.6019,-6.9909,0;1.736,0,0;1.736,-1.0071,0;-16.4734,-7.4916,0;-11.2686,-7.502,0;-17.3418,-9.9898,0;-18.2192,-11.497,0;.868,-1.5037,0;-13.0056,-8.5037,0;-12.1391,-9.0131,0;-16.4727,-8.4916,0;-14.7376,-8.4951,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-21.6833,-11.4948,0;-20.8176,-11.9954,0;-19.9513,-11.4959,0;-6.9282,-4.9993,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-10.4045,-6.0025,0;-9.5379,-7.5053,0;-9.5337,-5.5004,0;-8.6672,-7.0033,0;5.0358,-.5035,0;-11.2761,-10.5148,0;-7.7945,-5.4988,0;.0011,-3.0032,0;-4.3298,-4.5008,0;-3.4635,-4.0013,0;-5.1962,-5.0003,0;-2.5972,-3.5017,0;-17.9883,-6.6156,0;-14.7297,-7.4901,0;-15.6091,-8.9958,0;6.7536,-.2023,0;-10.4023,-7.0024,0;3.2858,-.5036,0;-8.6608,-5.9983,0;-17.3398,-8.9898,0;-13.8741,-8.9994,0;-19.0856,-11.9965,0;.8674,-2.5037,0;-6.0625,-5.4998,0;-1.7309,-3.0022,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.9507,-10.4959,0;-6.9276,-3.9993,0;-.8657,-4.5027,0;-12.1411,-10.0131,0;-18.4889,-7.4813,0;-17.4877,-5.7499,0;-18.854,-6.115,0;-.4337,.2487,0;-16.0421,-11.7426,0;.868,1.0079,0;-12.1341,-6.5027,0;-.4327,-1.2564,0;-16.0444,-10.2432,0;-17.345,-12.495,0;-13.4357,-7.247,0;-10.8374,-8.7567,0;-18.6448,-10.2403,0;-15.6023,-6.4909,0;-22.1165,-11.7446,0;-21.683,-10.9948,0;-20.8179,-12.4954,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-10.8968,-6.0899,0;-10.5756,-5.5327,0;-9.2171,-7.8888,0;-9.8602,-7.8876,0;-9.8557,-5.1178,0;-9.2136,-5.1163,0;-8.1744,-6.9186,0;-8.4974,-7.4735,0;4.9495,-.996,0;-11.0252,-10.0823,0;-11.527,-10.9474,0;-10.8436,-10.7657,0;-7.5448,-5.932,0;-8.0443,-5.0657,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5796,-4.0676,0;-4.0801,-4.9339,0;-3.2138,-4.4344,0;-3.7133,-3.5681,0;-5.4459,-4.5671,0;-4.9464,-5.4334,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-17.7723,-8.7389,0;-13.8766,-9.4993,0;-19.0859,-12.4965,0;1.3003,-2.7539,0;-6.0627,-5.9998,0;-1.7306,-2.5022,0;

Duplicates CHEMBL5193965_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.sdf

Formula	C₄₆H₄₉F₃N₁₂O₈
MW	954.97
InChIKey	ODSWBKRWMXTEAF-LDAXICBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	124
Rotat_Bonds	22
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	20
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	1.85
logP	5.107
PSA	248.43
MR	260.508
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.98576
PM7_Total_Energy_ev	-12304.92607
PM7_Electronic_Energy_ev	-171188.32234
PM7_Dipole_Debye	18.21889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.536
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	702.88
PM7_COSMO_Volue_cubic_ang	1108.33
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	7.536
PM7_Energy_Gap_ev	6.056
PM7_Global_Hardness_ev	3.028
PM7_Global_Softness_ev	0.33025099075297226
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.757
PM7_Electrophilicity_ev	3.3556908850726552
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[4-[[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]butylamino]-2-oxo-ethyl]piperazin-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCC(=O)NCCCCNC(=O)CN3CCN(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)N1CCN(CC1)CC(=O)NCCCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C46H49F3N12O8/c1-3-36(62)54-27-8-6-9-28(22-27)55-41-31(46(47,48)49)24-53-45(58-41)56-32-13-12-29(23-35(32)69-2)60-20-18-59(19-21-60)26-39(65)51-17-5-4-16-50-38(64)25-52-33-11-7-10-30-40(33)44(68)61(43(30)67)34-14-15-37(63)57-42(34)66/h3,6-13,22-24,34,52H,1,4-5,14-21,25-26H2,2H3,(H,50,64)(H,51,65)(H,54,62)(H,57,63,66)(H2,53,55,56,58)/f/h50-51,54-57H
InChI_3D	1S/C46H49F3N12O8/c1-3-36(62)54-27-8-6-9-28(22-27)55-41-31(46(47,48)49)24-53-45(58-41)56-32-13-12-29(23-35(32)69-2)60-20-18-59(19-21-60)26-39(65)51-17-5-4-16-50-38(64)25-52-33-11-7-10-30-40(33)44(68)61(43(30)67)34-14-15-37(63)57-42(34)66/h3,6-13,22-24,34,52H,1,4-5,14-21,25-26H2,2H3,(H,50,64)(H,51,65)(H,54,62)(H,57,63,66)(H2,53,55,56,58)/t34-/m1/s1
AuxInfo	1/1/N:27,39,28,43,42,2,1,7,6,3,5,4,8,33,32,45,44,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,46,67,68,69,58,57,56,47,55,53,54,49,48,52,50,51,63,61,65,64,62,59,60,66/E:(18,19)(20,21)(47,48,49)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;;s25;s32;;;s34;s35;s26s33;;s30;s31;;s42;s42;s43;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s44;s31s45;d23;d24;d25;d26;d29;d30;d31;s20s39;s46;s46;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s49;s53;s54;s55;s56;s57;s58;/rC:;-16.4753,-11.4929,0;.868,.5079,0;-12.1351,-7.0027,0;0,-1.0058,0;-16.4776,-10.4929,0;-17.3461,-11.995,0;-13.0036,-7.4985,0;-11.2706,-8.5072,0;-18.2127,-10.4919,0;-15.6019,-6.9909,0;1.736,0,0;1.736,-1.0071,0;-16.4734,-7.4916,0;-11.2686,-7.502,0;-17.3418,-9.9898,0;-18.2192,-11.497,0;.868,-1.5037,0;-13.0056,-8.5037,0;-12.1391,-9.0131,0;-16.4727,-8.4916,0;-14.7376,-8.4951,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-21.6833,-11.4948,0;-20.8176,-11.9954,0;-19.9513,-11.4959,0;-6.9282,-4.9993,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-10.4045,-6.0025,0;-9.5379,-7.5053,0;-9.5337,-5.5004,0;-8.6672,-7.0033,0;5.0358,-.5035,0;-11.2761,-10.5148,0;-7.7945,-5.4988,0;.0011,-3.0032,0;-4.3298,-4.5008,0;-3.4635,-4.0013,0;-5.1962,-5.0003,0;-2.5972,-3.5017,0;-17.9883,-6.6156,0;-14.7297,-7.4901,0;-15.6091,-8.9958,0;6.7536,-.2023,0;-10.4023,-7.0024,0;3.2858,-.5036,0;-8.6608,-5.9983,0;-17.3398,-8.9898,0;-13.8741,-8.9994,0;-19.0856,-11.9965,0;.8674,-2.5037,0;-6.0625,-5.4998,0;-1.7309,-3.0022,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.9507,-10.4959,0;-6.9276,-3.9993,0;-.8657,-4.5027,0;-12.1411,-10.0131,0;-18.4889,-7.4813,0;-17.4877,-5.7499,0;-18.854,-6.115,0;-.4337,.2487,0;-16.0421,-11.7426,0;.868,1.0079,0;-12.1341,-6.5027,0;-.4327,-1.2564,0;-16.0444,-10.2432,0;-17.345,-12.495,0;-13.4357,-7.247,0;-10.8374,-8.7567,0;-18.6448,-10.2403,0;-15.6023,-6.4909,0;-22.1165,-11.7446,0;-21.683,-10.9948,0;-20.8179,-12.4954,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-10.8968,-6.0899,0;-10.5756,-5.5327,0;-9.2171,-7.8888,0;-9.8602,-7.8876,0;-9.8557,-5.1178,0;-9.2136,-5.1163,0;-8.1744,-6.9186,0;-8.4974,-7.4735,0;4.9495,-.996,0;-11.0252,-10.0823,0;-11.527,-10.9474,0;-10.8436,-10.7657,0;-7.5448,-5.932,0;-8.0443,-5.0657,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5796,-4.0676,0;-4.0801,-4.9339,0;-3.2138,-4.4344,0;-3.7133,-3.5681,0;-5.4459,-4.5671,0;-4.9464,-5.4334,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-17.7723,-8.7389,0;-13.8766,-9.4993,0;-19.0859,-12.4965,0;1.3003,-2.7539,0;-6.0627,-5.9998,0;-1.7306,-2.5022,0;
Duplicates	CHEMBL5193965_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p0.sdf