CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193965_s0_p7 (2536523)

Formula C₄₆H₅₀F₃N₁₂O₈

MW 955.98

InChIKey ODSWBKRWMXTEAF-CZRQOCJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 119

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 22

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 20

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 1.85

logP 5.3212

PSA 249.63

MR 261.471

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.0701

PM7_Total_Energy_ev -12312.40889

PM7_Electronic_Energy_ev -170056.35664

PM7_Dipole_Debye 31.22658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 721.02

PM7_COSMO_Volue_cubic_ang 1107.51

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 6.328

PM7_Global_Hardness_ev 3.164

PM7_Global_Softness_ev 0.31605562579013907

PM7_Chemical_Potential_ev -6.681

PM7_Electronigativity_ev 6.681

PM7_Back_Donation_Energy_ev -0.791

PM7_Electrophilicity_ev 7.053691687737042

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-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc2c(c(c1)NCC(=O)NCCCCNC(=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)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)/p+1/fC46H50F3N12O8/h50-51,54-57,59H/q+1

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)/p+1/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:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:;-11.7471,-15.6098,0;.868,.5079,0;-11.3206,-9.3794,0;0,-1.0058,0;-12.3932,-14.8464,0;-12.0897,-16.5548,0;-11.6654,-10.3181,0;-9.6902,-9.9731,0;-13.7208,-15.9635,0;-13.9797,-11.604,0;1.736,0,0;1.736,-1.0071,0;-14.3236,-12.5484,0;-10.3362,-9.203,0;-13.3783,-15.0185,0;-13.0783,-16.7365,0;.868,-1.5037,0;-11.0194,-11.0882,0;-10.0285,-10.9196,0;-13.6788,-13.3127,0;-12.3496,-12.1975,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.4723,-20.1472,0;-13.1161,-19.382,0;-12.7753,-18.4418,0;-6.9282,-4.9993,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-9.0105,-8.0906,0;-10.6414,-7.4995,0;-8.668,-7.1456,0;-10.299,-6.5545,0;5.0358,-.5035,0;-8.4009,-11.5122,0;-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;-16.0466,-12.8544,0;-12.991,-11.4239,0;-12.6935,-13.142,0;6.7536,-.2023,0;-9.9955,-8.2629,0;3.2858,-.5036,0;-9.3105,-6.373,0;-14.0209,-14.2524,0;-11.3642,-12.0269,0;-13.4191,-17.6766,0;.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;-11.7907,-18.2669,0;-6.9276,-3.9993,0;-.8657,-4.5027,0;-9.3857,-11.6857,0;-15.8717,-13.839,0;-16.2215,-11.8698,0;-17.0312,-13.0293,0;-.4337,.2487,0;-11.255,-15.5216,0;.868,1.0079,0;-11.6419,-8.9964,0;-.4327,-1.2564,0;-12.2228,-14.3764,0;-11.7667,-16.9365,0;-12.158,-10.4042,0;-9.198,-9.8849,0;-14.2134,-16.0496,0;-14.3021,-11.2218,0;-11.98,-20.0597,0;-12.6427,-20.6173,0;-13.6084,-19.4694,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-9.0107,-8.5906,0;-8.518,-8.1772,0;-11.075,-7.2505,0;-10.9616,-7.8835,0;-8.2351,-7.3959,0;-8.3456,-6.7634,0;-10.3016,-6.0545,0;-10.7917,-6.4693,0;4.9495,-.996,0;-8.4877,-11.0197,0;-8.3141,-12.0046,0;-7.9085,-11.4254,0;-8.0443,-5.0657,0;-7.5448,-5.932,0;.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;-14.5134,-14.3391,0;-11.044,-12.4109,0;-13.9114,-17.7641,0;1.3003,-2.7539,0;-6.0627,-5.9998,0;-1.7306,-2.5022,0;-9.4831,-5.9037,0;

Duplicates CHEMBL5193965_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.sdf

Formula	C₄₆H₅₀F₃N₁₂O₈
MW	955.98
InChIKey	ODSWBKRWMXTEAF-CZRQOCJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	119
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	22
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	20
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	1.85
logP	5.3212
PSA	249.63
MR	261.471
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.0701
PM7_Total_Energy_ev	-12312.40889
PM7_Electronic_Energy_ev	-170056.35664
PM7_Dipole_Debye	31.22658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	721.02
PM7_COSMO_Volue_cubic_ang	1107.51
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	6.328
PM7_Global_Hardness_ev	3.164
PM7_Global_Softness_ev	0.31605562579013907
PM7_Chemical_Potential_ev	-6.681
PM7_Electronigativity_ev	6.681
PM7_Back_Donation_Energy_ev	-0.791
PM7_Electrophilicity_ev	7.053691687737042
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-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCC(=O)NCCCCNC(=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)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)/p+1/fC46H50F3N12O8/h50-51,54-57,59H/q+1
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)/p+1/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:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/rC:;-11.7471,-15.6098,0;.868,.5079,0;-11.3206,-9.3794,0;0,-1.0058,0;-12.3932,-14.8464,0;-12.0897,-16.5548,0;-11.6654,-10.3181,0;-9.6902,-9.9731,0;-13.7208,-15.9635,0;-13.9797,-11.604,0;1.736,0,0;1.736,-1.0071,0;-14.3236,-12.5484,0;-10.3362,-9.203,0;-13.3783,-15.0185,0;-13.0783,-16.7365,0;.868,-1.5037,0;-11.0194,-11.0882,0;-10.0285,-10.9196,0;-13.6788,-13.3127,0;-12.3496,-12.1975,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.4723,-20.1472,0;-13.1161,-19.382,0;-12.7753,-18.4418,0;-6.9282,-4.9993,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-9.0105,-8.0906,0;-10.6414,-7.4995,0;-8.668,-7.1456,0;-10.299,-6.5545,0;5.0358,-.5035,0;-8.4009,-11.5122,0;-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;-16.0466,-12.8544,0;-12.991,-11.4239,0;-12.6935,-13.142,0;6.7536,-.2023,0;-9.9955,-8.2629,0;3.2858,-.5036,0;-9.3105,-6.373,0;-14.0209,-14.2524,0;-11.3642,-12.0269,0;-13.4191,-17.6766,0;.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;-11.7907,-18.2669,0;-6.9276,-3.9993,0;-.8657,-4.5027,0;-9.3857,-11.6857,0;-15.8717,-13.839,0;-16.2215,-11.8698,0;-17.0312,-13.0293,0;-.4337,.2487,0;-11.255,-15.5216,0;.868,1.0079,0;-11.6419,-8.9964,0;-.4327,-1.2564,0;-12.2228,-14.3764,0;-11.7667,-16.9365,0;-12.158,-10.4042,0;-9.198,-9.8849,0;-14.2134,-16.0496,0;-14.3021,-11.2218,0;-11.98,-20.0597,0;-12.6427,-20.6173,0;-13.6084,-19.4694,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-9.0107,-8.5906,0;-8.518,-8.1772,0;-11.075,-7.2505,0;-10.9616,-7.8835,0;-8.2351,-7.3959,0;-8.3456,-6.7634,0;-10.3016,-6.0545,0;-10.7917,-6.4693,0;4.9495,-.996,0;-8.4877,-11.0197,0;-8.3141,-12.0046,0;-7.9085,-11.4254,0;-8.0443,-5.0657,0;-7.5448,-5.932,0;.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;-14.5134,-14.3391,0;-11.044,-12.4109,0;-13.9114,-17.7641,0;1.3003,-2.7539,0;-6.0627,-5.9998,0;-1.7306,-2.5022,0;-9.4831,-5.9037,0;
Duplicates	CHEMBL5193965_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193965_s0_p7.sdf