CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186880_s0_p0 (2528761)

Formula C₄₄H₄₅F₃N₁₂O₈

MW 926.92

InChIKey QGOXHILUCXTQLL-AGPNZOQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 20

Unbranched_Chain 4

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 0.86

logP 4.3268

PSA 248.43

MR 250.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.689

PM7_Total_Energy_ev -12005.18195

PM7_Electronic_Energy_ev -162997.29323

PM7_Dipole_Debye 17.19179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 660.48

PM7_COSMO_Volue_cubic_ang 1079.81

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.093815834522111

OPENEYE_Name ~{N}-[3-[[2-[4-[4-[2-[2-[[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]ethylamino]-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)NCCNC(=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)NCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/f/h48-49,52-55H

InChI_3D 1S/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/t32-/m0/s1

AuxInfo 1/1/N:27,39,28,2,1,7,6,3,5,4,8,33,32,43,42,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,44,65,66,67,56,55,54,45,53,51,52,47,46,50,48,49,61,59,63,62,60,57,58,64/E:(16,17)(18,19)(45,46,47)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s42;s31s43;d23;d24;d25;d26;d29;d30;d31;s20s39;s44;s44;s44;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;s47;s51;s52;s53;s54;s55;s56;/rC:;-14.7427,-10.4939,0;.868,.5079,0;-10.4025,-6.0037,0;0,-1.0058,0;-14.7449,-9.4939,0;-15.6135,-10.9959,0;-11.271,-6.4994,0;-9.538,-7.5081,0;-16.4801,-9.4929,0;-13.8693,-5.9919,0;1.736,0,0;1.736,-1.0071,0;-14.7408,-6.4926,0;-9.536,-6.5029,0;-15.6092,-8.9908,0;-16.4866,-10.498,0;.868,-1.5037,0;-11.273,-7.5046,0;-10.4065,-8.0141,0;-14.7401,-7.4926,0;-13.005,-7.496,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-19.9507,-10.4958,0;-19.085,-10.9964,0;-18.2187,-10.4969,0;-5.1956,-4.0003,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-8.6719,-5.0034,0;-7.8053,-6.5063,0;-7.8011,-4.5014,0;-6.9346,-6.0042,0;5.0358,-.5035,0;-9.5435,-9.5158,0;-6.0619,-4.4998,0;.0011,-3.0032,0;-3.4635,-4.0013,0;-2.5972,-3.5017,0;-16.2557,-5.6166,0;-12.9971,-6.4911,0;-13.8765,-7.9968,0;6.7536,-.2023,0;-8.6697,-6.0034,0;3.2858,-.5036,0;-6.9282,-4.9993,0;-15.6071,-7.9908,0;-12.1415,-8.0003,0;-17.353,-10.9974,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-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;-18.218,-9.4969,0;-5.195,-3.0003,0;-.8657,-4.5027,0;-10.4085,-9.0141,0;-16.7563,-6.4822,0;-15.7551,-4.7509,0;-17.1214,-5.116,0;-.4337,.2487,0;-14.3094,-10.7435,0;.868,1.0079,0;-10.4014,-5.5037,0;-.4327,-1.2564,0;-14.3118,-9.2441,0;-15.6123,-11.4959,0;-11.7031,-6.2479,0;-9.1047,-7.7577,0;-16.9122,-9.2413,0;-13.8697,-5.4919,0;-20.3839,-10.7455,0;-19.9504,-9.9958,0;-19.0853,-11.4964,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-9.1641,-5.0909,0;-8.843,-4.5336,0;-7.4845,-6.8898,0;-8.1276,-6.8885,0;-8.123,-4.1188,0;-7.481,-4.1173,0;-6.4418,-5.9196,0;-6.7647,-6.4745,0;4.9495,-.996,0;-9.2926,-9.0833,0;-9.7944,-9.9483,0;-9.111,-9.7667,0;-5.8121,-4.9329,0;-6.3116,-4.0666,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-16.0396,-7.7399,0;-12.144,-8.5003,0;-17.3533,-11.4974,0;1.3003,-2.7539,0;-4.3301,-5.0008,0;-1.7306,-2.5022,0;

Duplicates CHEMBL5186880_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.sdf

Formula	C₄₄H₄₅F₃N₁₂O₈
MW	926.92
InChIKey	QGOXHILUCXTQLL-AGPNZOQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	20
Unbranched_Chain	4
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	0.86
logP	4.3268
PSA	248.43
MR	250.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.689
PM7_Total_Energy_ev	-12005.18195
PM7_Electronic_Energy_ev	-162997.29323
PM7_Dipole_Debye	17.19179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	660.48
PM7_COSMO_Volue_cubic_ang	1079.81
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.093815834522111
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[2-[[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]ethylamino]-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)NCCNC(=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)NCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/f/h48-49,52-55H
InChI_3D	1S/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/t32-/m0/s1
AuxInfo	1/1/N:27,39,28,2,1,7,6,3,5,4,8,33,32,43,42,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,44,65,66,67,56,55,54,45,53,51,52,47,46,50,48,49,61,59,63,62,60,57,58,64/E:(16,17)(18,19)(45,46,47)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s42;s31s43;d23;d24;d25;d26;d29;d30;d31;s20s39;s44;s44;s44;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;s47;s51;s52;s53;s54;s55;s56;/rC:;-14.7427,-10.4939,0;.868,.5079,0;-10.4025,-6.0037,0;0,-1.0058,0;-14.7449,-9.4939,0;-15.6135,-10.9959,0;-11.271,-6.4994,0;-9.538,-7.5081,0;-16.4801,-9.4929,0;-13.8693,-5.9919,0;1.736,0,0;1.736,-1.0071,0;-14.7408,-6.4926,0;-9.536,-6.5029,0;-15.6092,-8.9908,0;-16.4866,-10.498,0;.868,-1.5037,0;-11.273,-7.5046,0;-10.4065,-8.0141,0;-14.7401,-7.4926,0;-13.005,-7.496,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-19.9507,-10.4958,0;-19.085,-10.9964,0;-18.2187,-10.4969,0;-5.1956,-4.0003,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-8.6719,-5.0034,0;-7.8053,-6.5063,0;-7.8011,-4.5014,0;-6.9346,-6.0042,0;5.0358,-.5035,0;-9.5435,-9.5158,0;-6.0619,-4.4998,0;.0011,-3.0032,0;-3.4635,-4.0013,0;-2.5972,-3.5017,0;-16.2557,-5.6166,0;-12.9971,-6.4911,0;-13.8765,-7.9968,0;6.7536,-.2023,0;-8.6697,-6.0034,0;3.2858,-.5036,0;-6.9282,-4.9993,0;-15.6071,-7.9908,0;-12.1415,-8.0003,0;-17.353,-10.9974,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-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;-18.218,-9.4969,0;-5.195,-3.0003,0;-.8657,-4.5027,0;-10.4085,-9.0141,0;-16.7563,-6.4822,0;-15.7551,-4.7509,0;-17.1214,-5.116,0;-.4337,.2487,0;-14.3094,-10.7435,0;.868,1.0079,0;-10.4014,-5.5037,0;-.4327,-1.2564,0;-14.3118,-9.2441,0;-15.6123,-11.4959,0;-11.7031,-6.2479,0;-9.1047,-7.7577,0;-16.9122,-9.2413,0;-13.8697,-5.4919,0;-20.3839,-10.7455,0;-19.9504,-9.9958,0;-19.0853,-11.4964,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-9.1641,-5.0909,0;-8.843,-4.5336,0;-7.4845,-6.8898,0;-8.1276,-6.8885,0;-8.123,-4.1188,0;-7.481,-4.1173,0;-6.4418,-5.9196,0;-6.7647,-6.4745,0;4.9495,-.996,0;-9.2926,-9.0833,0;-9.7944,-9.9483,0;-9.111,-9.7667,0;-5.8121,-4.9329,0;-6.3116,-4.0666,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-16.0396,-7.7399,0;-12.144,-8.5003,0;-17.3533,-11.4974,0;1.3003,-2.7539,0;-4.3301,-5.0008,0;-1.7306,-2.5022,0;
Duplicates	CHEMBL5186880_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p0.sdf