CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194509_s0_p7 (2537125)

Formula C₄₂H₄₈ClN₈O₇

MW 812.34

InChIKey CLCWVSFCPNMSAR-DVFAZNTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 5.26088

PSA 188.36

MR 228.755

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.72718

PM7_Total_Energy_ev -9623.2064

PM7_Electronic_Energy_ev -119368.12593

PM7_Dipole_Debye 37.13959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.699

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 698.32

PM7_COSMO_Volue_cubic_ang 968.2

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.699

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 8.001322628605411

OPENEYE_Name ~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[4-[5-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]oxypentyl]piperazin-4-ium-1-yl]pyrimidine-5-carboxamide

SMILES C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CC[NH+](CC4)CCCCCOc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C

Canonical_SMILES N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CC[N@H+](CC1)CCCCCOc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/p+1/fC42H48ClN8O7/h47-49H/q+1

InChI_3D 1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/p+1/t32-,38-,39-/m0/s1

AuxInfo 1/1/N:34,35,36,37,38,39,40,2,4,5,3,24,23,41,27,28,25,26,42,6,7,1,8,9,10,13,14,15,11,12,16,29,20,22,21,18,19,30,31,17,32,33,58,43,44,45,46,50,49,47,48,53,55,54,51,52,57,56/E:(1,2,3,4)(15,16)(17,18)(23,24)(41,42)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;s1s2;s3;s6d11;d8s9;s5d6;s4d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;s21s24;;;s30s31;s30s31;s32;s32;s33;s33;;s38;s38;s39;s40;t1;s8d17;d9s17;s20s21;s17s25s26;s18s19s29;s27s28s41;s22s30;d18;d19;d20;d21;d22;s15s31;s14s42;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;s49;/rC:-13.2958,-14.8429,0;-11.9609,-15.9513,0;.868,.5079,0;-10.9747,-16.117,0;;.868,-1.5037,0;-10.6823,-14.4067,0;-4.4208,-11.1591,0;-3.0891,-12.2714,0;-12.3096,-15.0085,0;1.736,0,0;1.736,-1.0071,0;-4.0748,-12.1028,0;0,-1.0058,0;-10.3336,-15.3494,0;-11.6721,-14.2314,0;-2.792,-10.5619,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-4.7147,-12.8712,0;5.626,1.128,0;4.863,.4815,0;-2.4929,-8.8573,0;-1.1646,-9.9731,0;-1.8465,-8.0877,0;-.5181,-9.2035,0;5.0358,-.5035,0;-6.82,-14.0461,0;-8.2283,-14.1746,0;-7.5884,-13.4062,0;-7.4599,-14.8145,0;-8.9332,-12.2863,0;-6.9485,-12.6377,0;-6.1151,-15.9344,0;-8.0998,-15.583,0;-.8611,-4.507,0;-.8597,-5.507,0;-.8625,-3.507,0;-.8583,-6.507,0;-.8639,-2.507,0;-14.282,-14.6773,0;-3.7811,-10.3841,0;-2.446,-11.5056,0;6.7536,-.2023,0;-2.1488,-9.7962,0;3.2858,-.5036,0;-.8559,-8.257,0;-5.7001,-12.7013,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3691,-13.8097,0;-9.3482,-15.5194,0;-.8653,-1.507,0;-12.019,-13.2935,0;-12.2797,-16.3365,0;.868,1.0079,0;-10.8012,-16.5859,0;-.4337,.2487,0;.8677,-2.0037,0;-10.3618,-14.0229,0;-4.9136,-11.0749,0;-2.917,-12.7408,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-2.9256,-9.1079,0;-2.8145,-8.4744,0;-.7319,-10.2237,0;-1.3367,-10.4426,0;-2.2798,-7.8383,0;-1.677,-7.6173,0;-.084,-8.9554,0;-.1977,-9.5873,0;4.9495,-.996,0;-6.4357,-14.366,0;-8.6126,-13.8547,0;-9.2532,-12.6705,0;-8.6132,-11.9021,0;-9.3174,-11.9664,0;-7.3327,-12.3178,0;-6.5643,-12.9577,0;-6.6286,-12.2535,0;-5.7951,-15.5501,0;-6.4351,-16.3186,0;-5.7309,-16.2543,0;-7.7156,-15.9029,0;-8.484,-15.263,0;-8.4197,-15.9672,0;-1.3611,-4.5077,0;-.3611,-4.5063,0;-1.3597,-5.5077,0;-.3597,-5.5063,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3583,-6.5063,0;-1.3583,-6.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.3724,0;-5.8729,-12.2321,0;-.3632,-8.1714,0;

Duplicates CHEMBL5194509_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.sdf

Formula	C₄₂H₄₈ClN₈O₇
MW	812.34
InChIKey	CLCWVSFCPNMSAR-DVFAZNTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	5.26088
PSA	188.36
MR	228.755
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.72718
PM7_Total_Energy_ev	-9623.2064
PM7_Electronic_Energy_ev	-119368.12593
PM7_Dipole_Debye	37.13959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.699
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	698.32
PM7_COSMO_Volue_cubic_ang	968.2
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.699
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	8.001322628605411
OPENEYE_Name	~{N}-[3-(3-chloro-4-cyano-phenoxy)-2,2,4,4-tetramethyl-cyclobutyl]-2-[4-[5-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]oxypentyl]piperazin-4-ium-1-yl]pyrimidine-5-carboxamide
SMILES	C(#N)c1ccc(cc1Cl)OC2C(C(C2(C)C)NC(=O)c3cnc(nc3)N4CC[NH+](CC4)CCCCCOc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)(C)C
Canonical_SMILES	N#Cc1ccc(cc1Cl)O[C@@H]1C(C)(C)[C@H](C1(C)C)NC(=O)c1cnc(nc1)N1CC[N@H+](CC1)CCCCCOc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/p+1/fC42H48ClN8O7/h47-49H/q+1
InChI_3D	1S/C42H47ClN8O7/c1-41(2)38(42(3,4)39(41)58-28-9-8-25(22-44)31(43)21-28)48-34(53)26-23-45-40(46-24-26)50-17-15-49(16-18-50)14-6-5-7-19-57-27-10-11-29-30(20-27)37(56)51(36(29)55)32-12-13-33(52)47-35(32)54/h8-11,20-21,23-24,32,38-39H,5-7,12-19H2,1-4H3,(H,48,53)(H,47,52,54)/p+1/t32-,38-,39-/m0/s1
AuxInfo	1/1/N:34,35,36,37,38,39,40,2,4,5,3,24,23,41,27,28,25,26,42,6,7,1,8,9,10,13,14,15,11,12,16,29,20,22,21,18,19,30,31,17,32,33,58,43,44,45,46,50,49,47,48,53,55,54,51,52,57,56/E:(1,2,3,4)(15,16)(17,18)(23,24)(41,42)(45,46)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;;s1s2;s3;s6d11;d8s9;s5d6;s4d7;s7d10;;s11;s12;;;s13;s20;s23;;;s25;s26;s21s24;;;s30s31;s30s31;s32;s32;s33;s33;;s38;s38;s39;s40;t1;s8d17;d9s17;s20s21;s17s25s26;s18s19s29;s27s28s41;s22s30;d18;d19;d20;d21;d22;s15s31;s14s42;s16;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s46;s50;s49;/rC:-13.2958,-14.8429,0;-11.9609,-15.9513,0;.868,.5079,0;-10.9747,-16.117,0;;.868,-1.5037,0;-10.6823,-14.4067,0;-4.4208,-11.1591,0;-3.0891,-12.2714,0;-12.3096,-15.0085,0;1.736,0,0;1.736,-1.0071,0;-4.0748,-12.1028,0;0,-1.0058,0;-10.3336,-15.3494,0;-11.6721,-14.2314,0;-2.792,-10.5619,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-4.7147,-12.8712,0;5.626,1.128,0;4.863,.4815,0;-2.4929,-8.8573,0;-1.1646,-9.9731,0;-1.8465,-8.0877,0;-.5181,-9.2035,0;5.0358,-.5035,0;-6.82,-14.0461,0;-8.2283,-14.1746,0;-7.5884,-13.4062,0;-7.4599,-14.8145,0;-8.9332,-12.2863,0;-6.9485,-12.6377,0;-6.1151,-15.9344,0;-8.0998,-15.583,0;-.8611,-4.507,0;-.8597,-5.507,0;-.8625,-3.507,0;-.8583,-6.507,0;-.8639,-2.507,0;-14.282,-14.6773,0;-3.7811,-10.3841,0;-2.446,-11.5056,0;6.7536,-.2023,0;-2.1488,-9.7962,0;3.2858,-.5036,0;-.8559,-8.257,0;-5.7001,-12.7013,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3691,-13.8097,0;-9.3482,-15.5194,0;-.8653,-1.507,0;-12.019,-13.2935,0;-12.2797,-16.3365,0;.868,1.0079,0;-10.8012,-16.5859,0;-.4337,.2487,0;.8677,-2.0037,0;-10.3618,-14.0229,0;-4.9136,-11.0749,0;-2.917,-12.7408,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-2.9256,-9.1079,0;-2.8145,-8.4744,0;-.7319,-10.2237,0;-1.3367,-10.4426,0;-2.2798,-7.8383,0;-1.677,-7.6173,0;-.084,-8.9554,0;-.1977,-9.5873,0;4.9495,-.996,0;-6.4357,-14.366,0;-8.6126,-13.8547,0;-9.2532,-12.6705,0;-8.6132,-11.9021,0;-9.3174,-11.9664,0;-7.3327,-12.3178,0;-6.5643,-12.9577,0;-6.6286,-12.2535,0;-5.7951,-15.5501,0;-6.4351,-16.3186,0;-5.7309,-16.2543,0;-7.7156,-15.9029,0;-8.484,-15.263,0;-8.4197,-15.9672,0;-1.3611,-4.5077,0;-.3611,-4.5063,0;-1.3597,-5.5077,0;-.3597,-5.5063,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3583,-6.5063,0;-1.3583,-6.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;7.2238,-.3724,0;-5.8729,-12.2321,0;-.3632,-8.1714,0;
Duplicates	CHEMBL5194509_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194509_s0_p7.sdf