CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12691 (10475)

Formula C₄₀H₄₇N₁₁O₆

MW 777.88

InChIKey ZOTHAEBAWXWVID-HMJBICPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.4

logP 3.6202

PSA 220.78

MR 213.185

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.21552

PM7_Total_Energy_ev -9366.53786

PM7_Electronic_Energy_ev -122347.42444

PM7_Dipole_Debye 4.47789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 658.09

PM7_COSMO_Volue_cubic_ang 938.45

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.7472080171977744

OPENEYE_Name 6-(2,2-diphenylethylamino)-9-[(2~{R},3~{R},4~{S},5~{S})-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-~{N}-[2-[[1-(2-pyridyl)-4-piperidyl]carbamoylamino]ethyl]purine-2-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)CNc3c4c(nc(n3)C(=O)NCCNC(=O)NC5CCN(CC5)c6ccccn6)n(cn4)C7C(C(C(O7)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1

InChI 1/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/f/h41,43-45,47H

InChI_3D 1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1

AuxInfo 1/1/N:35,36,1,2,3,4,5,6,7,8,9,10,11,12,13,26,27,14,37,38,28,29,39,15,16,17,31,40,20,18,32,33,30,21,22,19,24,23,34,25,49,41,48,51,47,42,50,44,43,46,45,56,57,53,52,54,55/E:(3,4)(5,6,7,8)(11,12,13,14)(16,17)(21,22)(25,26)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d9s10;d11s12;;d18;d13;s18;;s22;;;;;s26;s27;s24;s26s27;s30;s32;s33;;s35;;s37;;s16s17s39;d14s20;d15s18;s19d22;d21s22;s15s19s34;s20s28s29;s21s39;s23s37;s24s36;s25s31;s25s38;d23;d24;d25;s30s34;s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s47;s48;s49;s50;s51;s56;s57;/rC:.1482,6.0066,0;-3.2373,.1429,0;.6507,5.142,0;-.8519,6.0095,0;-3.7398,1.0075,0;-2.2372,.14,0;-7.4111,-11.7908,0;-8.3973,-11.6253,0;.1481,4.2715,0;-1.3545,5.139,0;-3.2372,1.878,0;-1.7346,1.0105,0;-6.7701,-11.0232,0;-8.7461,-10.6825,0;2.4178,-1.0115,0;-.8571,4.2655,0;-2.2321,1.884,0;.868,-.5079,0;.868,-1.515,0;-7.1189,-10.0804,0;;-.868,-1.5137,0;-1.7333,-2.0149,0;.512,-5.6468,0;-4.3265,-5.5186,0;-4.8424,-8.7077,0;-6.1741,-7.5956,0;-5.4867,-9.4792,0;-6.8184,-8.3671,0;1.0521,-3.9822,0;-5.1894,-7.7698,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;.5642,-8.292,0;.8729,-7.3408,0;-2.5972,-3.5161,0;-3.4626,-4.0173,0;-.866,2.25,0;-1.7321,2.75,0;-8.1087,-9.9053,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.478,-9.3129,0;0,1.75,0;-1.7319,-3.0149,0;1.1815,-6.3897,0;-5.1918,-6.0198,0;-4.3279,-4.5186,0;-2.6,-1.5161,0;-.466,-5.8551,0;-3.4598,-6.0173,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.3982,6.4396,0;-3.4873,-.2901,0;1.1507,5.1427,0;-1.1012,6.4429,0;-4.2398,1.0068,0;-1.9879,-.2934,0;-7.2376,-12.2597,0;-8.7161,-12.0104,0;.3994,3.8392,0;-1.8545,5.1405,0;-3.4885,2.3103,0;-1.2346,1.0091,0;-6.2774,-11.1081,0;-9.2392,-10.5998,0;2.9178,-1.0115,0;-4.4104,-8.4558,0;-4.5197,-9.0896,0;-6.6075,-7.3462,0;-6.0033,-7.1257,0;-5.0526,-9.7273,0;-5.6547,-9.9501,0;-7.2518,-8.6165,0;-7.14,-7.9843,0;.5628,-3.8795,0;-4.6972,-7.6813,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;1.0398,-8.4463,0;.0887,-8.1377,0;.4099,-8.7676,0;.3973,-7.1865,0;1.3485,-7.4952,0;-2.8479,-3.0835,0;-2.3466,-3.9488,0;-3.212,-4.45,0;-3.7132,-3.5847,0;-.616,2.683,0;-1.116,1.817,0;-2.1651,3,0;.433,2,0;-1.2986,-3.2643,0;1.6705,-6.2855,0;-5.6252,-5.7704,0;-4.7613,-4.2692,0;3.8376,-5.2154,0;4.5074,-2.8213,0;

Duplicates DB12691

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.sdf

Formula	C₄₀H₄₇N₁₁O₆
MW	777.88
InChIKey	ZOTHAEBAWXWVID-HMJBICPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.4
logP	3.6202
PSA	220.78
MR	213.185
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.21552
PM7_Total_Energy_ev	-9366.53786
PM7_Electronic_Energy_ev	-122347.42444
PM7_Dipole_Debye	4.47789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	658.09
PM7_COSMO_Volue_cubic_ang	938.45
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.7472080171977744
OPENEYE_Name	6-(2,2-diphenylethylamino)-9-[(2~{R},3~{R},4~{S},5~{S})-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-~{N}-[2-[[1-(2-pyridyl)-4-piperidyl]carbamoylamino]ethyl]purine-2-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)CNc3c4c(nc(n3)C(=O)NCCNC(=O)NC5CCN(CC5)c6ccccn6)n(cn4)C7C(C(C(O7)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
InChI	1/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/f/h41,43-45,47H
InChI_3D	1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
AuxInfo	1/1/N:35,36,1,2,3,4,5,6,7,8,9,10,11,12,13,26,27,14,37,38,28,29,39,15,16,17,31,40,20,18,32,33,30,21,22,19,24,23,34,25,49,41,48,51,47,42,50,44,43,46,45,56,57,53,52,54,55/E:(3,4)(5,6,7,8)(11,12,13,14)(16,17)(21,22)(25,26)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d9s10;d11s12;;d18;d13;s18;;s22;;;;;s26;s27;s24;s26s27;s30;s32;s33;;s35;;s37;;s16s17s39;d14s20;d15s18;s19d22;d21s22;s15s19s34;s20s28s29;s21s39;s23s37;s24s36;s25s31;s25s38;d23;d24;d25;s30s34;s32;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s47;s48;s49;s50;s51;s56;s57;/rC:.1482,6.0066,0;-3.2373,.1429,0;.6507,5.142,0;-.8519,6.0095,0;-3.7398,1.0075,0;-2.2372,.14,0;-7.4111,-11.7908,0;-8.3973,-11.6253,0;.1481,4.2715,0;-1.3545,5.139,0;-3.2372,1.878,0;-1.7346,1.0105,0;-6.7701,-11.0232,0;-8.7461,-10.6825,0;2.4178,-1.0115,0;-.8571,4.2655,0;-2.2321,1.884,0;.868,-.5079,0;.868,-1.515,0;-7.1189,-10.0804,0;;-.868,-1.5137,0;-1.7333,-2.0149,0;.512,-5.6468,0;-4.3265,-5.5186,0;-4.8424,-8.7077,0;-6.1741,-7.5956,0;-5.4867,-9.4792,0;-6.8184,-8.3671,0;1.0521,-3.9822,0;-5.1894,-7.7698,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;.5642,-8.292,0;.8729,-7.3408,0;-2.5972,-3.5161,0;-3.4626,-4.0173,0;-.866,2.25,0;-1.7321,2.75,0;-8.1087,-9.9053,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.478,-9.3129,0;0,1.75,0;-1.7319,-3.0149,0;1.1815,-6.3897,0;-5.1918,-6.0198,0;-4.3279,-4.5186,0;-2.6,-1.5161,0;-.466,-5.8551,0;-3.4598,-6.0173,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.3982,6.4396,0;-3.4873,-.2901,0;1.1507,5.1427,0;-1.1012,6.4429,0;-4.2398,1.0068,0;-1.9879,-.2934,0;-7.2376,-12.2597,0;-8.7161,-12.0104,0;.3994,3.8392,0;-1.8545,5.1405,0;-3.4885,2.3103,0;-1.2346,1.0091,0;-6.2774,-11.1081,0;-9.2392,-10.5998,0;2.9178,-1.0115,0;-4.4104,-8.4558,0;-4.5197,-9.0896,0;-6.6075,-7.3462,0;-6.0033,-7.1257,0;-5.0526,-9.7273,0;-5.6547,-9.9501,0;-7.2518,-8.6165,0;-7.14,-7.9843,0;.5628,-3.8795,0;-4.6972,-7.6813,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;1.0398,-8.4463,0;.0887,-8.1377,0;.4099,-8.7676,0;.3973,-7.1865,0;1.3485,-7.4952,0;-2.8479,-3.0835,0;-2.3466,-3.9488,0;-3.212,-4.45,0;-3.7132,-3.5847,0;-.616,2.683,0;-1.116,1.817,0;-2.1651,3,0;.433,2,0;-1.2986,-3.2643,0;1.6705,-6.2855,0;-5.6252,-5.7704,0;-4.7613,-4.2692,0;3.8376,-5.2154,0;4.5074,-2.8213,0;
Duplicates	DB12691
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12691.sdf