CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15215_t1 (12316)

Formula C₂₈H₄₃N₇O₇

MW 589.69

InChIKey LQIPDFIUPOYMPR-QZUYGOQTNA-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 -233.69932

PM7_Total_Energy_ev -7389.79515

PM7_Electronic_Energy_ev -74598.52297

PM7_Dipole_Debye 8.37301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 619.19

PM7_COSMO_Volue_cubic_ang 716.65

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 3.0965551543970884

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-(7~{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)[nH]cn2

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)Nc1ncnc2c1[nH]cn2)[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/h29-30,34-35H

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;s2s3;d2s4;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;s31;s33;s34;s35;s39;s40;s41;s42;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-7.4216,5.7211,0;-6.5585,6.2262,0;-8.2905,6.216,0;-9.1536,5.711,0;-5.6896,5.7313,0;-3.9458,3.7415,0;-1.5621,3.3805,0;-2.1996,2.61,0;-1.8566,1.6707,0;-.5715,3.2098,0;-.866,1.5,0;-16.9741,10.1651,0;-10.0226,6.2059,0;-4.8148,4.2364,0;-16.1052,9.6702,0;-10.8915,6.7008,0;-15.2362,9.1753,0;-11.7604,7.1957,0;-14.3673,8.6804,0;-12.6294,7.6906,0;-13.4983,8.1855,0;-.5877,5.9598,0;-.5818,4.9598,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.6837,4.7313,0;-3.0827,4.2466,0;-4.8265,6.2364,0;-3.9399,2.7415,0;-.2184,2.2687,0;-3.7126,1.7305,0;-1.8514,-.0793,0;-.5936,6.9597,0;.4182,4.9657,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-7.4187,5.2211,0;-6.5614,6.7262,0;-8.2935,6.716,0;-9.1507,5.211,0;-1.3934,3.8511,0;-2.5229,2.9915,0;-2.3489,1.5828,0;-.0798,3.3005,0;-1.0361,1.0298,0;-17.2216,9.7307,0;-16.7267,10.5996,0;-17.4086,10.4126,0;-9.7751,6.6403,0;-10.27,5.7714,0;-5.0622,3.8019,0;-4.5673,4.6709,0;-15.8577,10.1047,0;-16.3526,9.2357,0;-10.644,7.1352,0;-11.139,6.2663,0;-14.9888,9.6098,0;-15.4837,8.7408,0;-11.513,7.6302,0;-12.0079,6.7612,0;-14.1198,9.1149,0;-14.6147,8.2459,0;-12.8768,7.2561,0;-12.3819,8.1251,0;-13.2509,8.62,0;-13.7458,7.751,0;-.0877,5.9627,0;-1.0877,5.9568,0;-1.0818,4.9568,0;1.9803,.2786,0;.433,1.25,0;-6.1152,4.4788,0;-3.0857,4.7466,0;-3.7111,1.2305,0;-2.2837,-.3306,0;-.1621,7.2123,0;.6707,4.5342,0;

Duplicates DB15215_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.sdf

Formula	C₂₈H₄₃N₇O₇
MW	589.69
InChIKey	LQIPDFIUPOYMPR-QZUYGOQTNA-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	-233.69932
PM7_Total_Energy_ev	-7389.79515
PM7_Electronic_Energy_ev	-74598.52297
PM7_Dipole_Debye	8.37301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	619.19
PM7_COSMO_Volue_cubic_ang	716.65
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	3.0965551543970884
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-(7~{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)[nH]cn2
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)Nc1ncnc2c1[nH]cn2)[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/h29-30,34-35H
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;s2s3;d2s4;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;s31;s33;s34;s35;s39;s40;s41;s42;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-7.4216,5.7211,0;-6.5585,6.2262,0;-8.2905,6.216,0;-9.1536,5.711,0;-5.6896,5.7313,0;-3.9458,3.7415,0;-1.5621,3.3805,0;-2.1996,2.61,0;-1.8566,1.6707,0;-.5715,3.2098,0;-.866,1.5,0;-16.9741,10.1651,0;-10.0226,6.2059,0;-4.8148,4.2364,0;-16.1052,9.6702,0;-10.8915,6.7008,0;-15.2362,9.1753,0;-11.7604,7.1957,0;-14.3673,8.6804,0;-12.6294,7.6906,0;-13.4983,8.1855,0;-.5877,5.9598,0;-.5818,4.9598,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.6837,4.7313,0;-3.0827,4.2466,0;-4.8265,6.2364,0;-3.9399,2.7415,0;-.2184,2.2687,0;-3.7126,1.7305,0;-1.8514,-.0793,0;-.5936,6.9597,0;.4182,4.9657,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-7.4187,5.2211,0;-6.5614,6.7262,0;-8.2935,6.716,0;-9.1507,5.211,0;-1.3934,3.8511,0;-2.5229,2.9915,0;-2.3489,1.5828,0;-.0798,3.3005,0;-1.0361,1.0298,0;-17.2216,9.7307,0;-16.7267,10.5996,0;-17.4086,10.4126,0;-9.7751,6.6403,0;-10.27,5.7714,0;-5.0622,3.8019,0;-4.5673,4.6709,0;-15.8577,10.1047,0;-16.3526,9.2357,0;-10.644,7.1352,0;-11.139,6.2663,0;-14.9888,9.6098,0;-15.4837,8.7408,0;-11.513,7.6302,0;-12.0079,6.7612,0;-14.1198,9.1149,0;-14.6147,8.2459,0;-12.8768,7.2561,0;-12.3819,8.1251,0;-13.2509,8.62,0;-13.7458,7.751,0;-.0877,5.9627,0;-1.0877,5.9568,0;-1.0818,4.9568,0;1.9803,.2786,0;.433,1.25,0;-6.1152,4.4788,0;-3.0857,4.7466,0;-3.7111,1.2305,0;-2.2837,-.3306,0;-.1621,7.2123,0;.6707,4.5342,0;
Duplicates	DB15215_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15215_t1.sdf