CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15084 (12225)

Formula C₃₇H₅₁N₈O₆P

MW 734.83

InChIKey YTMOQFAFGKLYIW-CVLFTBEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.06

logP 6.3862

PSA 194.42

MR 201.603

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.62509

PM7_Total_Energy_ev -8669.31719

PM7_Electronic_Energy_ev -110025.38093

PM7_Dipole_Debye 2.46344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 648.92

PM7_COSMO_Volue_cubic_ang 943.64

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.085057427622212

OPENEYE_Name isobutyl (2~{S})-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1~{S})-1-benzyl-2-isobutoxy-2-oxo-ethyl]amino]phosphoryl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OCC(C)C)NP(=O)(COCCn2cnc3c2nc(nc3NC4CC4)N)NC(C(=O)OCC(C)C)Cc5ccccc5

Canonical_SMILES CC(COC(=O)[C@@H](N[P@](=O)(N[C@H](C(=O)OCC(C)C)Cc1ccccc1)COCCn1cnc2c1nc(N)nc2NC1CC1)Cc1ccccc1)C

InChI 1/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/f/h40,43-44H,38H2

InChI_3D 1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,20,21,29,30,27,28,31,32,11,33,36,37,12,13,22,34,35,14,16,15,18,19,17,42,38,43,40,39,44,45,41,46,47,48,51,49,50,52/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(30,31)(35,36)(43,44)(46,47)(50,51)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;s14;;;;;s20;s20s21;;;;;s12;s13;;s29;;;;s18s27;s19s28;s23s24s31;s25s26s32;d11s14;s15d17;d16s17;s11s15s29;s17;s16s22;s34;s35;d18;d19;;s18s31;s19s32;s30s33;s33s44s45d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s42;s43;s44;s45;/rC:1.2372,-11.7394,0;8.045,-9.6255,0;.9255,-10.7892,0;2.2148,-11.9502,0;7.0948,-9.9372,0;8.2558,-8.6479,0;1.5981,-10.0422,0;2.8874,-11.2032,0;6.3478,-9.2646,0;7.5088,-7.9753,0;2.4178,-1.0115,0;2.5825,-10.2455,0;6.5511,-8.2802,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.2673,-7.6067,0;5.734,-6.1987,0;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;.4992,-5.8342,0;-.9131,-5.9081,0;8.7936,-5.5896,0;8.7196,-4.1774,0;3.7536,-8.945,0;5.808,-7.611,0;2.1348,-2.7774,0;2.4437,-3.7284,0;.5732,-7.2465,0;7.3813,-5.6636,0;3.0617,-5.6306,0;3.0105,-8.2758,0;5.0648,-6.9419,0;-.17,-6.5773,0;8.0505,-4.9205,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;3.6796,-7.5327,0;4.3217,-6.2727,0;2.4753,-6.6285,0;5.425,-5.2477,0;2.4196,-6.8906,0;1.3163,-7.9156,0;6.7121,-6.4067,0;2.7527,-4.6795,0;3.3707,-6.5817,0;.9027,-12.111,0;8.4166,-9.9601,0;.4363,-10.6859,0;2.3686,-12.426,0;6.9915,-10.4264,0;8.7316,-8.4941,0;1.4423,-9.5672,0;3.3762,-11.3087,0;5.8728,-9.4205,0;7.6143,-7.4865,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;.8708,-6.1688,0;.1277,-5.4996,0;.8338,-5.4626,0;-.5785,-5.5366,0;-1.2476,-6.2797,0;-1.2846,-5.5736,0;9.1282,-5.2181,0;8.459,-5.9612,0;9.1651,-5.9242,0;8.3481,-3.8428,0;9.0912,-4.5119,0;9.0542,-3.8058,0;4.0882,-8.5735,0;4.1251,-9.2796,0;5.4734,-7.9826,0;6.1425,-7.2395,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;.9077,-6.8749,0;.2386,-7.618,0;7.0098,-5.329,0;7.7529,-5.9982,0;3.5372,-5.4761,0;2.5861,-5.7851,0;2.6759,-8.6474,0;4.7303,-7.3134,0;-.5045,-6.9489,0;7.6789,-4.5859,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;4.1687,-7.6367,0;4.4257,-5.7836,0;

Duplicates DB15084

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.sdf

Formula	C₃₇H₅₁N₈O₆P
MW	734.83
InChIKey	YTMOQFAFGKLYIW-CVLFTBEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.06
logP	6.3862
PSA	194.42
MR	201.603
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.62509
PM7_Total_Energy_ev	-8669.31719
PM7_Electronic_Energy_ev	-110025.38093
PM7_Dipole_Debye	2.46344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	648.92
PM7_COSMO_Volue_cubic_ang	943.64
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.085057427622212
OPENEYE_Name	isobutyl (2~{S})-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1~{S})-1-benzyl-2-isobutoxy-2-oxo-ethyl]amino]phosphoryl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OCC(C)C)NP(=O)(COCCn2cnc3c2nc(nc3NC4CC4)N)NC(C(=O)OCC(C)C)Cc5ccccc5
Canonical_SMILES	CC(COC(=O)[C@@H](N[P@](=O)(N[C@H](C(=O)OCC(C)C)Cc1ccccc1)COCCn1cnc2c1nc(N)nc2NC1CC1)Cc1ccccc1)C
InChI	1/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/f/h40,43-44H,38H2
InChI_3D	1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,20,21,29,30,27,28,31,32,11,33,36,37,12,13,22,34,35,14,16,15,18,19,17,42,38,43,40,39,44,45,41,46,47,48,51,49,50,52/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)(21,22)(25,26)(27,28)(30,31)(35,36)(43,44)(46,47)(50,51)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;d14;s14;;;;;s20;s20s21;;;;;s12;s13;;s29;;;;s18s27;s19s28;s23s24s31;s25s26s32;d11s14;s15d17;d16s17;s11s15s29;s17;s16s22;s34;s35;d18;d19;;s18s31;s19s32;s30s33;s33s44s45d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s42;s43;s44;s45;/rC:1.2372,-11.7394,0;8.045,-9.6255,0;.9255,-10.7892,0;2.2148,-11.9502,0;7.0948,-9.9372,0;8.2558,-8.6479,0;1.5981,-10.0422,0;2.8874,-11.2032,0;6.3478,-9.2646,0;7.5088,-7.9753,0;2.4178,-1.0115,0;2.5825,-10.2455,0;6.5511,-8.2802,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.2673,-7.6067,0;5.734,-6.1987,0;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;.4992,-5.8342,0;-.9131,-5.9081,0;8.7936,-5.5896,0;8.7196,-4.1774,0;3.7536,-8.945,0;5.808,-7.611,0;2.1348,-2.7774,0;2.4437,-3.7284,0;.5732,-7.2465,0;7.3813,-5.6636,0;3.0617,-5.6306,0;3.0105,-8.2758,0;5.0648,-6.9419,0;-.17,-6.5773,0;8.0505,-4.9205,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;3.6796,-7.5327,0;4.3217,-6.2727,0;2.4753,-6.6285,0;5.425,-5.2477,0;2.4196,-6.8906,0;1.3163,-7.9156,0;6.7121,-6.4067,0;2.7527,-4.6795,0;3.3707,-6.5817,0;.9027,-12.111,0;8.4166,-9.9601,0;.4363,-10.6859,0;2.3686,-12.426,0;6.9915,-10.4264,0;8.7316,-8.4941,0;1.4423,-9.5672,0;3.3762,-11.3087,0;5.8728,-9.4205,0;7.6143,-7.4865,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;.8708,-6.1688,0;.1277,-5.4996,0;.8338,-5.4626,0;-.5785,-5.5366,0;-1.2476,-6.2797,0;-1.2846,-5.5736,0;9.1282,-5.2181,0;8.459,-5.9612,0;9.1651,-5.9242,0;8.3481,-3.8428,0;9.0912,-4.5119,0;9.0542,-3.8058,0;4.0882,-8.5735,0;4.1251,-9.2796,0;5.4734,-7.9826,0;6.1425,-7.2395,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;.9077,-6.8749,0;.2386,-7.618,0;7.0098,-5.329,0;7.7529,-5.9982,0;3.5372,-5.4761,0;2.5861,-5.7851,0;2.6759,-8.6474,0;4.7303,-7.3134,0;-.5045,-6.9489,0;7.6789,-4.5859,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;4.1687,-7.6367,0;4.4257,-5.7836,0;
Duplicates	DB15084
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15084.sdf