CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196498_s0 (2539293)

Formula C₄₃H₄₁F₃N₁₀O₈

MW 882.86

InChIKey OBHMXNAEXVRWTQ-RRXAJOGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 17

Unbranched_Chain 3

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 2.13

logP 5.5361

PSA 224.37

MR 240.484

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.50329

PM7_Total_Energy_ev -11456.51107

PM7_Electronic_Energy_ev -146106.98076

PM7_Dipole_Debye 7.63335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.064

PM7_LUMO_Energy_ev -2.045

PM7_COSMO_Area_square_ang 657.05

PM7_COSMO_Volue_cubic_ang 1014.76

PM7_Electron_Affinity_ev 2.045

PM7_Ionization_Energy_ev 8.064

PM7_Energy_Gap_ev 6.019

PM7_Global_Hardness_ev 3.0095

PM7_Global_Softness_ev 0.3322811098189068

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.752375

PM7_Electrophilicity_ev 4.244553954145207

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

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

InChI 1/C43H41F3N10O8/c1-3-33(57)48-24-7-4-8-25(21-24)49-38-28(43(44,45)46)23-47-42(53-38)51-29-14-13-26(22-32(29)64-2)54-17-19-55(20-18-54)36(60)12-6-11-34(58)50-30-10-5-9-27-37(30)41(63)56(40(27)62)31-15-16-35(59)52-39(31)61/h3-5,7-10,13-14,21-23,31H,1,6,11-12,15-20H2,2H3,(H,48,57)(H,50,58)(H,52,59,61)(H2,47,49,51,53)/f/h48-52H

InChI_3D 1S/C43H41F3N10O8/c1-3-33(57)48-24-7-4-8-25(21-24)49-38-28(43(44,45)46)23-47-42(53-38)51-29-14-13-26(22-32(29)64-2)54-17-19-55(20-18-54)36(60)12-6-11-34(58)50-30-10-5-9-27-37(30)41(63)56(40(27)62)31-15-16-35(59)52-39(31)61/h3-5,7-10,13-14,21-23,31H,1,6,11-12,15-20H2,2H3,(H,48,57)(H,50,58)(H,52,59,61)(H2,47,49,51,53)/t31-/m0/s1

AuxInfo 1/1/N:27,39,28,2,1,42,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,43,62,63,64,44,52,50,53,51,46,45,47,49,48,58,60,56,59,57,54,55,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40s41;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;d23;d24;d25;d26;d29;d30;d31;s20s39;s43;s43;s43;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;s46;s50;s51;s52;s53;/rC:;11.9096,-12.6531,0;.868,.5079,0;5.2032,-10.7613,0;0,-1.0058,0;11.0447,-13.1551,0;12.7798,-13.1563,0;6.0668,-11.2655,0;6.0738,-9.2604,0;11.9114,-14.6583,0;7.574,-14.1478,0;1.736,0,0;1.736,-1.0071,0;8.4434,-14.6521,0;5.2023,-9.7612,0;11.0411,-14.1551,0;12.7851,-14.1614,0;.868,-1.5037,0;6.9383,-10.7647,0;6.9463,-9.7596,0;9.3091,-14.1515,0;8.4445,-12.6472,0;2.6938,.311,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;14.5153,-17.1625,0;14.5159,-16.1625,0;13.6502,-15.6619,0;1.7305,-7.7542,0;1.7328,-3.7542,0;5.6261,-2.135,0;4.8632,-1.4885,0;3.4716,-9.7627,0;4.3399,-8.2608,0;2.6015,-9.2596,0;3.4697,-7.7577,0;5.0358,-.5035,0;8.6783,-9.7631,0;1.7311,-6.7542,0;1.7322,-4.7542,0;1.7316,-5.7542,0;8.4422,-16.4021,0;7.5703,-13.1428,0;9.3139,-13.1516,0;6.7536,-.8045,0;4.3366,-9.2608,0;3.2858,-.5036,0;2.5962,-8.2547,0;10.1741,-14.6533,0;8.4495,-11.6472,0;13.6508,-14.6619,0;.867,-3.2537,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;12.7838,-16.1614,0;.8642,-8.2537,0;2.5991,-3.2547,0;7.8133,-9.2613,0;9.4422,-16.4028,0;7.4422,-16.4014,0;8.4415,-17.4021,0;-.4337,.2487,0;11.9092,-12.1531,0;.868,1.0079,0;4.7697,-11.0104,0;-.4327,-1.2564,0;10.6118,-12.9048,0;13.2122,-12.9053,0;6.065,-11.7655,0;6.0734,-8.7604,0;11.9096,-15.1583,0;7.1412,-14.3981,0;14.9481,-17.4127,0;14.0821,-17.4122,0;14.9491,-15.9127,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;3.7935,-10.1453,0;3.1504,-10.1458,0;4.5116,-7.7912,0;4.8321,-8.3488,0;2.4311,-9.7297,0;2.1088,-9.1744,0;3.15,-7.3733,0;3.7921,-7.3755,0;4.9494,-.011,0;8.4274,-10.1956,0;8.9292,-9.3306,0;9.1108,-10.0139,0;1.2311,-6.7539,0;2.2311,-6.7545,0;2.2322,-4.7545,0;1.2322,-4.7539,0;1.2316,-5.7539,0;2.2316,-5.7545,0;7.2238,-.6343,0;10.173,-15.1533,0;8.8837,-11.3994,0;14.084,-14.4122,0;.4339,-3.5035,0;

Duplicates CHEMBL5196498_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.sdf

Formula	C₄₃H₄₁F₃N₁₀O₈
MW	882.86
InChIKey	OBHMXNAEXVRWTQ-RRXAJOGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	17
Unbranched_Chain	3
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	2.13
logP	5.5361
PSA	224.37
MR	240.484
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.50329
PM7_Total_Energy_ev	-11456.51107
PM7_Electronic_Energy_ev	-146106.98076
PM7_Dipole_Debye	7.63335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.064
PM7_LUMO_Energy_ev	-2.045
PM7_COSMO_Area_square_ang	657.05
PM7_COSMO_Volue_cubic_ang	1014.76
PM7_Electron_Affinity_ev	2.045
PM7_Ionization_Energy_ev	8.064
PM7_Energy_Gap_ev	6.019
PM7_Global_Hardness_ev	3.0095
PM7_Global_Softness_ev	0.3322811098189068
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.752375
PM7_Electrophilicity_ev	4.244553954145207
OPENEYE_Name	~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]-5-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-5-oxo-pentanamide
SMILES	c1cc2c(c(c1)NC(=O)CCCC(=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)CCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C43H41F3N10O8/c1-3-33(57)48-24-7-4-8-25(21-24)49-38-28(43(44,45)46)23-47-42(53-38)51-29-14-13-26(22-32(29)64-2)54-17-19-55(20-18-54)36(60)12-6-11-34(58)50-30-10-5-9-27-37(30)41(63)56(40(27)62)31-15-16-35(59)52-39(31)61/h3-5,7-10,13-14,21-23,31H,1,6,11-12,15-20H2,2H3,(H,48,57)(H,50,58)(H,52,59,61)(H2,47,49,51,53)/f/h48-52H
InChI_3D	1S/C43H41F3N10O8/c1-3-33(57)48-24-7-4-8-25(21-24)49-38-28(43(44,45)46)23-47-42(53-38)51-29-14-13-26(22-32(29)64-2)54-17-19-55(20-18-54)36(60)12-6-11-34(58)50-30-10-5-9-27-37(30)41(63)56(40(27)62)31-15-16-35(59)52-39(31)61/h3-5,7-10,13-14,21-23,31H,1,6,11-12,15-20H2,2H3,(H,48,57)(H,50,58)(H,52,59,61)(H2,47,49,51,53)/t31-/m0/s1
AuxInfo	1/1/N:27,39,28,2,1,42,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,43,62,63,64,44,52,50,53,51,46,45,47,49,48,58,60,56,59,57,54,55,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40s41;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;d23;d24;d25;d26;d29;d30;d31;s20s39;s43;s43;s43;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;s46;s50;s51;s52;s53;/rC:;11.9096,-12.6531,0;.868,.5079,0;5.2032,-10.7613,0;0,-1.0058,0;11.0447,-13.1551,0;12.7798,-13.1563,0;6.0668,-11.2655,0;6.0738,-9.2604,0;11.9114,-14.6583,0;7.574,-14.1478,0;1.736,0,0;1.736,-1.0071,0;8.4434,-14.6521,0;5.2023,-9.7612,0;11.0411,-14.1551,0;12.7851,-14.1614,0;.868,-1.5037,0;6.9383,-10.7647,0;6.9463,-9.7596,0;9.3091,-14.1515,0;8.4445,-12.6472,0;2.6938,.311,0;2.6938,-1.3184,0;6.5714,-1.793,0;5.981,-.1615,0;14.5153,-17.1625,0;14.5159,-16.1625,0;13.6502,-15.6619,0;1.7305,-7.7542,0;1.7328,-3.7542,0;5.6261,-2.135,0;4.8632,-1.4885,0;3.4716,-9.7627,0;4.3399,-8.2608,0;2.6015,-9.2596,0;3.4697,-7.7577,0;5.0358,-.5035,0;8.6783,-9.7631,0;1.7311,-6.7542,0;1.7322,-4.7542,0;1.7316,-5.7542,0;8.4422,-16.4021,0;7.5703,-13.1428,0;9.3139,-13.1516,0;6.7536,-.8045,0;4.3366,-9.2608,0;3.2858,-.5036,0;2.5962,-8.2547,0;10.1741,-14.6533,0;8.4495,-11.6472,0;13.6508,-14.6619,0;.867,-3.2537,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3343,-2.4394,0;6.1536,.8235,0;12.7838,-16.1614,0;.8642,-8.2537,0;2.5991,-3.2547,0;7.8133,-9.2613,0;9.4422,-16.4028,0;7.4422,-16.4014,0;8.4415,-17.4021,0;-.4337,.2487,0;11.9092,-12.1531,0;.868,1.0079,0;4.7697,-11.0104,0;-.4327,-1.2564,0;10.6118,-12.9048,0;13.2122,-12.9053,0;6.065,-11.7655,0;6.0734,-8.7604,0;11.9096,-15.1583,0;7.1412,-14.3981,0;14.9481,-17.4127,0;14.0821,-17.4122,0;14.9491,-15.9127,0;5.2419,-2.4549,0;5.8749,-2.5687,0;4.3935,-1.3171,0;4.6119,-1.9208,0;3.7935,-10.1453,0;3.1504,-10.1458,0;4.5116,-7.7912,0;4.8321,-8.3488,0;2.4311,-9.7297,0;2.1088,-9.1744,0;3.15,-7.3733,0;3.7921,-7.3755,0;4.9494,-.011,0;8.4274,-10.1956,0;8.9292,-9.3306,0;9.1108,-10.0139,0;1.2311,-6.7539,0;2.2311,-6.7545,0;2.2322,-4.7545,0;1.2322,-4.7539,0;1.2316,-5.7539,0;2.2316,-5.7545,0;7.2238,-.6343,0;10.173,-15.1533,0;8.8837,-11.3994,0;14.084,-14.4122,0;.4339,-3.5035,0;
Duplicates	CHEMBL5196498_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196498_s0.sdf