CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196377_s0 (2539161)

Formula C₄₆H₄₇F₃N₁₀O₈

MW 924.94

InChIKey OIMOWCZKWKGTPW-QTJWVJBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 18

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 3.61

logP 6.7064

PSA 224.37

MR 254.905

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.49272

PM7_Total_Energy_ev -11906.2661

PM7_Electronic_Energy_ev -128797.47066

PM7_Dipole_Debye 5.35543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.953

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 850.11

PM7_COSMO_Volue_cubic_ang 1065.45

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 7.953

PM7_Energy_Gap_ev 6.182

PM7_Global_Hardness_ev 3.091

PM7_Global_Softness_ev 0.3235198964736331

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.77275

PM7_Electrophilicity_ev 3.8238505338078292

OPENEYE_Name ~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]-8-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-8-oxo-octanamide

SMILES c1cc2c(c(c1)NC(=O)CCCCCCC(=O)N3CCN(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)C(=O)CCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C46H47F3N10O8/c1-3-36(60)51-27-10-8-11-28(24-27)52-41-31(46(47,48)49)26-50-45(56-41)54-32-17-16-29(25-35(32)67-2)57-20-22-58(23-21-57)39(63)15-7-5-4-6-14-37(61)53-33-13-9-12-30-40(33)44(66)59(43(30)65)34-18-19-38(62)55-42(34)64/h3,8-13,16-17,24-26,34H,1,4-7,14-15,18-23H2,2H3,(H,51,60)(H,53,61)(H,55,62,64)(H2,50,52,54,56)/f/h51-55H

InChI_3D 1S/C46H47F3N10O8/c1-3-36(60)51-27-10-8-11-28(24-27)52-41-31(46(47,48)49)26-50-45(56-41)54-32-17-16-29(25-35(32)67-2)57-20-22-58(23-21-57)39(63)15-7-5-4-6-14-37(61)53-33-13-9-12-30-40(33)44(66)59(43(30)65)34-18-19-38(62)55-42(34)64/h3,8-13,16-17,24-26,34H,1,4-7,14-15,18-23H2,2H3,(H,51,60)(H,53,61)(H,55,62,64)(H2,50,52,54,56)/t34-/m0/s1

AuxInfo 1/1/N:27,39,28,45,44,43,42,2,1,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,46,65,66,67,47,55,53,56,54,49,48,50,52,51,61,63,59,62,60,57,58,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;s43s44;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;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;/rC:;11.9079,-15.6531,0;.868,.5079,0;5.2015,-13.7613,0;0,-1.0058,0;11.043,-16.1551,0;12.7781,-16.1563,0;6.0651,-14.2655,0;6.0722,-12.2604,0;11.9097,-17.6583,0;7.5723,-17.1478,0;1.736,0,0;1.736,-1.0071,0;8.4417,-17.6521,0;5.2006,-12.7612,0;11.0394,-17.1551,0;12.7834,-17.1614,0;.868,-1.5037,0;6.9366,-13.7647,0;6.9446,-12.7596,0;9.3074,-17.1515,0;8.4428,-15.6472,0;2.6938,.311,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;16.2475,-17.1636,0;15.3812,-17.663,0;14.5155,-17.1625,0;1.7288,-10.7542,0;1.7328,-3.7542,0;5.6261,-2.135,0;4.8632,-1.4885,0;3.47,-12.7627,0;4.3382,-11.2608,0;2.5998,-12.2596,0;3.468,-10.7577,0;5.0358,-.5035,0;8.6766,-12.7631,0;1.7294,-9.7542,0;1.7322,-4.7542,0;1.7299,-8.7542,0;1.7316,-5.7542,0;1.7305,-7.7542,0;1.7311,-6.7542,0;8.4405,-19.4021,0;7.5686,-16.1428,0;9.3122,-16.1516,0;6.7536,-.8045,0;4.3349,-12.2608,0;3.2858,-.5036,0;2.5946,-11.2547,0;10.1724,-17.6533,0;8.4478,-14.6472,0;13.6491,-17.6619,0;.867,-3.2537,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;14.5161,-16.1625,0;.8625,-11.2537,0;2.5991,-3.2547,0;7.8116,-12.2613,0;9.4405,-19.4028,0;7.4405,-19.4014,0;8.4398,-20.4021,0;-.4337,.2487,0;11.9075,-15.1531,0;.868,1.0079,0;4.768,-14.0104,0;-.4327,-1.2564,0;10.6101,-15.9048,0;13.2105,-15.9053,0;6.0634,-14.7655,0;6.0717,-11.7604,0;11.9079,-18.1583,0;7.1395,-17.3981,0;16.6804,-17.4138,0;16.2478,-16.6636,0;15.3809,-18.163,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;3.7918,-13.1453,0;3.1487,-13.1458,0;4.5099,-10.7912,0;4.8304,-11.3488,0;2.4294,-12.7297,0;2.1071,-12.1744,0;3.1483,-10.3733,0;3.7904,-10.3755,0;4.9494,-.011,0;8.4258,-13.1956,0;8.9275,-12.3306,0;9.1091,-13.0139,0;1.2294,-9.7539,0;2.2294,-9.7545,0;2.2322,-4.7545,0;1.2322,-4.7539,0;1.2299,-8.7539,0;2.2299,-8.7545,0;2.2316,-5.7545,0;1.2316,-5.7539,0;1.2305,-7.7539,0;2.2305,-7.7545,0;2.2311,-6.7545,0;1.2311,-6.7539,0;7.2238,-.6343,0;10.1713,-18.1533,0;8.8821,-14.3994,0;13.6488,-18.1619,0;.4339,-3.5035,0;

Duplicates CHEMBL5196377_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.sdf

Formula	C₄₆H₄₇F₃N₁₀O₈
MW	924.94
InChIKey	OIMOWCZKWKGTPW-QTJWVJBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	18
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	3.61
logP	6.7064
PSA	224.37
MR	254.905
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.49272
PM7_Total_Energy_ev	-11906.2661
PM7_Electronic_Energy_ev	-128797.47066
PM7_Dipole_Debye	5.35543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.953
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	850.11
PM7_COSMO_Volue_cubic_ang	1065.45
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	7.953
PM7_Energy_Gap_ev	6.182
PM7_Global_Hardness_ev	3.091
PM7_Global_Softness_ev	0.3235198964736331
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.77275
PM7_Electrophilicity_ev	3.8238505338078292
OPENEYE_Name	~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]-8-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-8-oxo-octanamide
SMILES	c1cc2c(c(c1)NC(=O)CCCCCCC(=O)N3CCN(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)C(=O)CCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C46H47F3N10O8/c1-3-36(60)51-27-10-8-11-28(24-27)52-41-31(46(47,48)49)26-50-45(56-41)54-32-17-16-29(25-35(32)67-2)57-20-22-58(23-21-57)39(63)15-7-5-4-6-14-37(61)53-33-13-9-12-30-40(33)44(66)59(43(30)65)34-18-19-38(62)55-42(34)64/h3,8-13,16-17,24-26,34H,1,4-7,14-15,18-23H2,2H3,(H,51,60)(H,53,61)(H,55,62,64)(H2,50,52,54,56)/f/h51-55H
InChI_3D	1S/C46H47F3N10O8/c1-3-36(60)51-27-10-8-11-28(24-27)52-41-31(46(47,48)49)26-50-45(56-41)54-32-17-16-29(25-35(32)67-2)57-20-22-58(23-21-57)39(63)15-7-5-4-6-14-37(61)53-33-13-9-12-30-40(33)44(66)59(43(30)65)34-18-19-38(62)55-42(34)64/h3,8-13,16-17,24-26,34H,1,4-7,14-15,18-23H2,2H3,(H,51,60)(H,53,61)(H,55,62,64)(H2,50,52,54,56)/t34-/m0/s1
AuxInfo	1/1/N:27,39,28,45,44,43,42,2,1,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,46,65,66,67,47,55,53,56,54,49,48,50,52,51,61,63,59,62,60,57,58,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;s42;s43s44;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;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;/rC:;11.9079,-15.6531,0;.868,.5079,0;5.2015,-13.7613,0;0,-1.0058,0;11.043,-16.1551,0;12.7781,-16.1563,0;6.0651,-14.2655,0;6.0722,-12.2604,0;11.9097,-17.6583,0;7.5723,-17.1478,0;1.736,0,0;1.736,-1.0071,0;8.4417,-17.6521,0;5.2006,-12.7612,0;11.0394,-17.1551,0;12.7834,-17.1614,0;.868,-1.5037,0;6.9366,-13.7647,0;6.9446,-12.7596,0;9.3074,-17.1515,0;8.4428,-15.6472,0;2.6938,.311,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;16.2475,-17.1636,0;15.3812,-17.663,0;14.5155,-17.1625,0;1.7288,-10.7542,0;1.7328,-3.7542,0;5.6261,-2.135,0;4.8632,-1.4885,0;3.47,-12.7627,0;4.3382,-11.2608,0;2.5998,-12.2596,0;3.468,-10.7577,0;5.0358,-.5035,0;8.6766,-12.7631,0;1.7294,-9.7542,0;1.7322,-4.7542,0;1.7299,-8.7542,0;1.7316,-5.7542,0;1.7305,-7.7542,0;1.7311,-6.7542,0;8.4405,-19.4021,0;7.5686,-16.1428,0;9.3122,-16.1516,0;6.7536,-.8045,0;4.3349,-12.2608,0;3.2858,-.5036,0;2.5946,-11.2547,0;10.1724,-17.6533,0;8.4478,-14.6472,0;13.6491,-17.6619,0;.867,-3.2537,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;14.5161,-16.1625,0;.8625,-11.2537,0;2.5991,-3.2547,0;7.8116,-12.2613,0;9.4405,-19.4028,0;7.4405,-19.4014,0;8.4398,-20.4021,0;-.4337,.2487,0;11.9075,-15.1531,0;.868,1.0079,0;4.768,-14.0104,0;-.4327,-1.2564,0;10.6101,-15.9048,0;13.2105,-15.9053,0;6.0634,-14.7655,0;6.0717,-11.7604,0;11.9079,-18.1583,0;7.1395,-17.3981,0;16.6804,-17.4138,0;16.2478,-16.6636,0;15.3809,-18.163,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;3.7918,-13.1453,0;3.1487,-13.1458,0;4.5099,-10.7912,0;4.8304,-11.3488,0;2.4294,-12.7297,0;2.1071,-12.1744,0;3.1483,-10.3733,0;3.7904,-10.3755,0;4.9494,-.011,0;8.4258,-13.1956,0;8.9275,-12.3306,0;9.1091,-13.0139,0;1.2294,-9.7539,0;2.2294,-9.7545,0;2.2322,-4.7545,0;1.2322,-4.7539,0;1.2299,-8.7539,0;2.2299,-8.7545,0;2.2316,-5.7545,0;1.2316,-5.7539,0;1.2305,-7.7539,0;2.2305,-7.7545,0;2.2311,-6.7545,0;1.2311,-6.7539,0;7.2238,-.6343,0;10.1713,-18.1533,0;8.8821,-14.3994,0;13.6488,-18.1619,0;.4339,-3.5035,0;
Duplicates	CHEMBL5196377_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196377_s0.sdf