CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15215_t0 (12315)

Formula C₂₈H₄₃N₇O₇

MW 589.69

InChIKey LQIPDFIUPOYMPR-YEYKGMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 23

Unbranched_Chain 13

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.17

logP 1.2736

PSA 214.84

MR 155.417

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.66129

PM7_Total_Energy_ev -7390.30941

PM7_Electronic_Energy_ev -81691.93912

PM7_Dipole_Debye 5.20976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 539.78

PM7_COSMO_Volue_cubic_ang 744.79

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 3.0924128872004677

OPENEYE_Name (2~{E},4~{E})-~{N}-[2-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[(1~{S})-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(9~{H}-purin-6-ylamino)tetrahydropyran-3-yl]amino]-2-oxo-ethyl]tetradeca-2,4-dienamide

SMILES c1nc2c(c(n1)NC3C(C(C(C(O3)C(CO)O)NC(=O)CNC(=O)C=CC=CCCCCCCCCC)O)O)nc[nH]2

Canonical_SMILES CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1nc[nH]2)[C@H](CO)O

InChI 1/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/f/h29,31,34-35H

InChI_3D 1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1

AuxInfo 1/1/N:17,20,22,24,26,25,23,21,18,9,8,6,7,19,27,2,1,28,10,11,12,3,13,14,15,4,5,16,34,31,32,29,30,35,33,41,42,36,37,39,40,38/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s6;w8;s7;;;s12;s13;s12;s14;;s9;s11;s17;s18;s20;s21;s22;s23;s24s25;;s15s27;d1s4;s1d5;d2s3;s2s4;s5s16;s10s19;s11s12;d10;d11;s15s16;s13;s14;s27;s28;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s39;s40;s41;s42;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.5644,7.9762,0;6.5585,6.9762,0;7.4333,8.4711,0;7.4392,9.4711,0;5.6896,6.4813,0;3.9458,4.4915,0;1.5621,4.1305,0;2.1996,3.36,0;1.8566,2.4207,0;.5715,3.9598,0;.866,2.25,0;15.2597,13.9252,0;8.3081,9.966,0;4.8148,4.9864,0;14.3908,13.4303,0;9.1771,10.4609,0;13.5218,12.9354,0;10.046,10.9558,0;12.6529,12.4405,0;10.915,11.4507,0;11.7839,11.9456,0;.5877,6.7098,0;.5818,5.7098,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;5.6837,5.4813,0;3.0827,4.9966,0;4.8265,6.9864,0;3.9399,3.4915,0;.2184,3.0187,0;3.7126,2.4805,0;1.8537,1.4207,0;.5936,7.7097,0;-.4182,5.7157,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.1328,8.2287,0;6.9901,6.7237,0;7.8649,8.2185,0;7.0077,9.7236,0;1.3934,4.6011,0;2.5229,3.7415,0;2.3489,2.3328,0;.0798,4.0505,0;1.0361,1.7798,0;15.5072,13.4908,0;15.0122,14.3597,0;15.6942,14.1727,0;8.5556,9.5315,0;8.0607,10.4004,0;5.0622,4.5519,0;4.5673,5.4209,0;14.1433,13.8648,0;14.6382,12.9959,0;9.4245,10.0264,0;8.9296,10.8954,0;13.2744,13.3699,0;13.7693,12.501,0;10.2935,10.5213,0;9.7986,11.3903,0;12.4054,12.875,0;12.9003,12.006,0;11.1624,11.0162,0;10.6675,11.8852,0;11.5365,12.3801,0;12.0314,11.5111,0;.0877,6.7127,0;1.0877,6.7068,0;1.0818,5.7068,0;1.9803,-2.3018,0;-.433,2,0;6.1152,5.2288,0;3.0857,5.4965,0;3.7111,1.9805,0;2.2859,1.1694,0;.1621,7.9623,0;-.6707,5.2842,0;

Duplicates DB15215_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.sdf

Formula	C₂₈H₄₃N₇O₇
MW	589.69
InChIKey	LQIPDFIUPOYMPR-YEYKGMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	23
Unbranched_Chain	13
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.17
logP	1.2736
PSA	214.84
MR	155.417
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.66129
PM7_Total_Energy_ev	-7390.30941
PM7_Electronic_Energy_ev	-81691.93912
PM7_Dipole_Debye	5.20976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	539.78
PM7_COSMO_Volue_cubic_ang	744.79
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	3.0924128872004677
OPENEYE_Name	(2~{E},4~{E})-~{N}-[2-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[(1~{S})-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(9~{H}-purin-6-ylamino)tetrahydropyran-3-yl]amino]-2-oxo-ethyl]tetradeca-2,4-dienamide
SMILES	c1nc2c(c(n1)NC3C(C(C(C(O3)C(CO)O)NC(=O)CNC(=O)C=CC=CCCCCCCCCC)O)O)nc[nH]2
Canonical_SMILES	CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)Nc1ncnc2c1nc[nH]2)[C@H](CO)O
InChI	1/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/f/h29,31,34-35H
InChI_3D	1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21,23-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b11-10+,13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
AuxInfo	1/1/N:17,20,22,24,26,25,23,21,18,9,8,6,7,19,27,2,1,28,10,11,12,3,13,14,15,4,5,16,34,31,32,29,30,35,33,41,42,36,37,39,40,38/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s6;w8;s7;;;s12;s13;s12;s14;;s9;s11;s17;s18;s20;s21;s22;s23;s24s25;;s15s27;d1s4;s1d5;d2s3;s2s4;s5s16;s10s19;s11s12;d10;d11;s15s16;s13;s14;s27;s28;s1;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;s34;s35;s39;s40;s41;s42;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.5644,7.9762,0;6.5585,6.9762,0;7.4333,8.4711,0;7.4392,9.4711,0;5.6896,6.4813,0;3.9458,4.4915,0;1.5621,4.1305,0;2.1996,3.36,0;1.8566,2.4207,0;.5715,3.9598,0;.866,2.25,0;15.2597,13.9252,0;8.3081,9.966,0;4.8148,4.9864,0;14.3908,13.4303,0;9.1771,10.4609,0;13.5218,12.9354,0;10.046,10.9558,0;12.6529,12.4405,0;10.915,11.4507,0;11.7839,11.9456,0;.5877,6.7098,0;.5818,5.7098,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;5.6837,5.4813,0;3.0827,4.9966,0;4.8265,6.9864,0;3.9399,3.4915,0;.2184,3.0187,0;3.7126,2.4805,0;1.8537,1.4207,0;.5936,7.7097,0;-.4182,5.7157,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.1328,8.2287,0;6.9901,6.7237,0;7.8649,8.2185,0;7.0077,9.7236,0;1.3934,4.6011,0;2.5229,3.7415,0;2.3489,2.3328,0;.0798,4.0505,0;1.0361,1.7798,0;15.5072,13.4908,0;15.0122,14.3597,0;15.6942,14.1727,0;8.5556,9.5315,0;8.0607,10.4004,0;5.0622,4.5519,0;4.5673,5.4209,0;14.1433,13.8648,0;14.6382,12.9959,0;9.4245,10.0264,0;8.9296,10.8954,0;13.2744,13.3699,0;13.7693,12.501,0;10.2935,10.5213,0;9.7986,11.3903,0;12.4054,12.875,0;12.9003,12.006,0;11.1624,11.0162,0;10.6675,11.8852,0;11.5365,12.3801,0;12.0314,11.5111,0;.0877,6.7127,0;1.0877,6.7068,0;1.0818,5.7068,0;1.9803,-2.3018,0;-.433,2,0;6.1152,5.2288,0;3.0857,5.4965,0;3.7111,1.9805,0;2.2859,1.1694,0;.1621,7.9623,0;-.6707,5.2842,0;
Duplicates	DB15215_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t0.sdf