CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14868_p7 (12080)

Formula C₂₉H₄₅N₇O₅

MW 571.72

InChIKey FEFIBEHSXLKJGI-AABNAAAVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.56

logP 1.527

PSA 143.23

MR 164.049

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.32343

PM7_Total_Energy_ev -6934.66198

PM7_Electronic_Energy_ev -78915.22573

PM7_Dipole_Debye 18.70429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.008

PM7_LUMO_Energy_ev -6.11

PM7_COSMO_Area_square_ang 530.41

PM7_COSMO_Volue_cubic_ang 721.34

PM7_Electron_Affinity_ev 6.11

PM7_Ionization_Energy_ev 13.008

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -9.559

PM7_Electronigativity_ev 9.559

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 13.246517976224993

OPENEYE_Name (~{R})-3-(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)propyl-[[3-(2-methoxy-2-oxo-ethyl)phenyl]methyl]-(3-morpholin-4-ium-4-ylpropyl)ammonium

SMILES c1cc(cc(c1)C[NH+](CCCn2c3c(c(nc(n3)OCCCC)N)[nH]c2=O)CCC[NH+]4CCOCC4)CC(=O)OC

Canonical_SMILES CCCCOc1nc(N)c2c(n1)n(CCC[N@@H+](Cc1cccc(c1)CC(=O)OC)CCC[NH+]1CCOCC1)c(=O)[nH]2

InChI 1/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/p+2/fC29H45N7O5/h31,34-35H,30H2/q+2

InChI_3D 1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/p+2

AuxInfo 1/1/N:17,18,21,22,1,24,23,2,3,26,28,27,25,13,14,29,15,16,4,19,20,5,6,12,7,9,8,10,11,35,32,31,30,34,36,33,38,37,41,39,40/E:(14,15)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;;;s13;s14;;;s5s12;s6;s17;s21;;;s23;s24;s23;s24;s22;s8d10;d9s10;s7s11;s8s11s25;s13s14s26;s9;s20s27s28;d11;d12;s15s16;s10s29;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s35;s34;s36;/rC:6.1347,-3.7201,0;6.8759,-4.3915,0;5.1787,-4.0307,0;5.7147,-5.6808,0;6.6707,-5.3703,0;4.9638,-5.0126,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;8.1589,-6.7064,0;5.148,-10.9339,0;3.5387,-10.2854,0;4.7723,-11.8662,0;3.163,-11.2177,0;-5.2002,-.0198,0;7.0017,-7.9952,0;7.4148,-6.0383,0;4.0128,-5.3216,0;-4.3335,-.5186,0;-3.4668,-1.0173,0;2.4437,-3.7284,0;3.6796,-7.5327,0;2.1348,-2.7774,0;3.9886,-8.4838,0;2.7527,-4.6795,0;3.3707,-6.5817,0;-2.6,-1.5161,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.5293,-10.1482,0;0,1,0;3.0617,-5.6306,0;3.4178,-1.0114,0;9.1095,-6.3961,0;3.7779,-12.0129,0;-1.7333,-2.0149,0;7.9524,-7.6849,0;6.2394,-3.2312,0;7.3514,-4.237,0;4.8081,-3.695,0;5.6122,-6.1702,0;5.4815,-10.5613,0;5.5725,-11.198,0;3.0497,-10.1814,0;3.5567,-9.7857,0;5.2617,-11.9687,0;4.7573,-12.366,0;2.8273,-11.5883,0;2.7393,-10.9523,0;-5.4496,-.4531,0;-4.9508,.4136,0;-5.6336,.2296,0;7.1569,-8.4705,0;6.8466,-7.5199,0;6.5264,-8.1504,0;7.0808,-6.4104,0;7.7489,-5.6663,0;3.8583,-4.8461,0;4.1672,-5.7972,0;-4.0841,-.0852,0;-4.5829,-.9519,0;-3.7162,-1.4507,0;-3.2174,-.584,0;1.9682,-3.8829,0;2.9193,-3.574,0;4.1552,-7.3782,0;3.2041,-7.6872,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.4641,-8.3293,0;3.5131,-8.6383,0;3.2282,-4.525,0;2.2772,-4.834,0;3.8462,-6.4272,0;2.8951,-6.7361,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.9703,-9.9126,0;2.5861,-5.7851,0;

Duplicates DB14868_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.sdf

Formula	C₂₉H₄₅N₇O₅
MW	571.72
InChIKey	FEFIBEHSXLKJGI-AABNAAAVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.56
logP	1.527
PSA	143.23
MR	164.049
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.32343
PM7_Total_Energy_ev	-6934.66198
PM7_Electronic_Energy_ev	-78915.22573
PM7_Dipole_Debye	18.70429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.008
PM7_LUMO_Energy_ev	-6.11
PM7_COSMO_Area_square_ang	530.41
PM7_COSMO_Volue_cubic_ang	721.34
PM7_Electron_Affinity_ev	6.11
PM7_Ionization_Energy_ev	13.008
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-9.559
PM7_Electronigativity_ev	9.559
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	13.246517976224993
OPENEYE_Name	(~{R})-3-(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)propyl-[[3-(2-methoxy-2-oxo-ethyl)phenyl]methyl]-(3-morpholin-4-ium-4-ylpropyl)ammonium
SMILES	c1cc(cc(c1)C[NH+](CCCn2c3c(c(nc(n3)OCCCC)N)[nH]c2=O)CCC[NH+]4CCOCC4)CC(=O)OC
Canonical_SMILES	CCCCOc1nc(N)c2c(n1)n(CCC[N@@H+](Cc1cccc(c1)CC(=O)OC)CCC[NH+]1CCOCC1)c(=O)[nH]2
InChI	1/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/p+2/fC29H45N7O5/h31,34-35H,30H2/q+2
InChI_3D	1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)/p+2
AuxInfo	1/1/N:17,18,21,22,1,24,23,2,3,26,28,27,25,13,14,29,15,16,4,19,20,5,6,12,7,9,8,10,11,35,32,31,30,34,36,33,38,37,41,39,40/E:(14,15)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;;;s13;s14;;;s5s12;s6;s17;s21;;;s23;s24;s23;s24;s22;s8d10;d9s10;s7s11;s8s11s25;s13s14s26;s9;s20s27s28;d11;d12;s15s16;s10s29;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s35;s34;s36;/rC:6.1347,-3.7201,0;6.8759,-4.3915,0;5.1787,-4.0307,0;5.7147,-5.6808,0;6.6707,-5.3703,0;4.9638,-5.0126,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;8.1589,-6.7064,0;5.148,-10.9339,0;3.5387,-10.2854,0;4.7723,-11.8662,0;3.163,-11.2177,0;-5.2002,-.0198,0;7.0017,-7.9952,0;7.4148,-6.0383,0;4.0128,-5.3216,0;-4.3335,-.5186,0;-3.4668,-1.0173,0;2.4437,-3.7284,0;3.6796,-7.5327,0;2.1348,-2.7774,0;3.9886,-8.4838,0;2.7527,-4.6795,0;3.3707,-6.5817,0;-2.6,-1.5161,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.5293,-10.1482,0;0,1,0;3.0617,-5.6306,0;3.4178,-1.0114,0;9.1095,-6.3961,0;3.7779,-12.0129,0;-1.7333,-2.0149,0;7.9524,-7.6849,0;6.2394,-3.2312,0;7.3514,-4.237,0;4.8081,-3.695,0;5.6122,-6.1702,0;5.4815,-10.5613,0;5.5725,-11.198,0;3.0497,-10.1814,0;3.5567,-9.7857,0;5.2617,-11.9687,0;4.7573,-12.366,0;2.8273,-11.5883,0;2.7393,-10.9523,0;-5.4496,-.4531,0;-4.9508,.4136,0;-5.6336,.2296,0;7.1569,-8.4705,0;6.8466,-7.5199,0;6.5264,-8.1504,0;7.0808,-6.4104,0;7.7489,-5.6663,0;3.8583,-4.8461,0;4.1672,-5.7972,0;-4.0841,-.0852,0;-4.5829,-.9519,0;-3.7162,-1.4507,0;-3.2174,-.584,0;1.9682,-3.8829,0;2.9193,-3.574,0;4.1552,-7.3782,0;3.2041,-7.6872,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.4641,-8.3293,0;3.5131,-8.6383,0;3.2282,-4.525,0;2.2772,-4.834,0;3.8462,-6.4272,0;2.8951,-6.7361,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;4.9703,-9.9126,0;2.5861,-5.7851,0;
Duplicates	DB14868_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14868_p7.sdf