CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12920_p7 (10683)

Formula C₃₀H₄₃N₈O₃

MW 563.72

InChIKey LXFOLMYKSYSZQS-LSFMNSLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.61

logP 2.4874

PSA 152.43

MR 160.223

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.81188

PM7_Total_Energy_ev -6633.57049

PM7_Electronic_Energy_ev -69086.61244

PM7_Dipole_Debye 15.67816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev -3.319

PM7_COSMO_Area_square_ang 568.63

PM7_COSMO_Volue_cubic_ang 696.61

PM7_Electron_Affinity_ev 3.319

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -6.895

PM7_Electronigativity_ev 6.895

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 6.647235039149888

OPENEYE_Name (~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[3-[2-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)ethyl]cyclobutyl]-isopropyl-ammonium

SMILES c1cc2c(cc1C(C)(C)C)[nH]c(n2)CCC3CC(C3)[NH+](CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C(C)C

Canonical_SMILES O[C@@H]1[C@@H](C[N@H+]([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)cc(cc3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/p+1/fC30H43N8O3/h36-37H,31H2/q+1

InChI_3D 1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/p+1/t17-,19+,22-,25-,26-,29-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,27,1,2,26,13,14,3,28,4,5,29,15,6,16,7,9,19,12,8,17,18,11,10,20,30,37,32,31,33,34,35,38,36,40,41,39/E:(1,2)(3,4,5)(10,11)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;;s3d7;d8;s8;;;;s13s14;s13s14;;s17;s17;s18;;;;;;s12;s15s26;s19;s21s22;s6s23s24s25;d4s10;s4d11;d5s8;s7d12;s9s12;s5s10s20;s11;s16s28s29;s19s20;s17;s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s37;s37;s40;s41;s38;/rC:;.868,-.4979,0;.868,1.5137,0;9.7914,-2.4092,0;11.2833,-5.3795,0;0,1.0058,0;1.736,-.0013,0;11.2839,-3.7499,0;1.736,1.0058,0;10.326,-4.0608,0;11.4991,-2.7675,0;3.2858,.5022,0;4.286,-3.2477,0;5.286,-2.2477,0;4.286,-2.2477,0;5.286,-3.2477,0;7.9296,-5.9918,0;8.8448,-6.3985,0;8.0361,-4.9975,0;9.5163,-5.6554,0;5.2862,-6.9977,0;4.2862,-5.9977,0;-.37,2.3708,0;-1.365,.6358,0;-1.735,2.0008,0;4.2858,.5023,0;4.2859,-.4977,0;6.2861,-4.9976,0;5.2862,-5.9977,0;-.8675,1.5033,0;9.5857,-3.3885,0;10.7481,-2.0987,0;11.8754,-4.565,0;2.6938,-.3126,0;2.6938,1.3168,0;10.3256,-5.0679,0;12.4503,-2.4589,0;5.2861,-4.9977,0;9.0138,-4.7855,0;7.3885,-7.656,0;10.2596,-7.4285,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;9.4195,-2.075,0;11.4377,-5.8551,0;3.786,-3.2478,0;4.286,-3.7477,0;5.786,-2.2477,0;5.2859,-1.7477,0;3.786,-2.2478,0;5.786,-3.2477,0;7.4407,-5.8873,0;8.5948,-6.8315,0;7.9828,-4.5004,0;9.8505,-6.0273,0;5.7862,-6.9977,0;4.7862,-6.9977,0;5.2863,-7.4977,0;4.2861,-5.4977,0;4.2862,-6.4977,0;3.7862,-5.9978,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.7987,.8845,0;-1.6137,.2021,0;-.9312,.3871,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;4.7858,.5023,0;4.2858,1.0023,0;4.7859,-.4977,0;3.7859,-.4978,0;6.2861,-5.4976,0;6.2861,-4.4976,0;5.7862,-5.9977,0;2.8483,1.7923,0;12.5544,-1.9698,0;12.8217,-2.7936,0;7.723,-8.0276,0;10.2069,-7.9257,0;4.7861,-4.9977,0;

Duplicates DB12920_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.sdf

Formula	C₃₀H₄₃N₈O₃
MW	563.72
InChIKey	LXFOLMYKSYSZQS-LSFMNSLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.61
logP	2.4874
PSA	152.43
MR	160.223
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.81188
PM7_Total_Energy_ev	-6633.57049
PM7_Electronic_Energy_ev	-69086.61244
PM7_Dipole_Debye	15.67816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	-3.319
PM7_COSMO_Area_square_ang	568.63
PM7_COSMO_Volue_cubic_ang	696.61
PM7_Electron_Affinity_ev	3.319
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-6.895
PM7_Electronigativity_ev	6.895
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	6.647235039149888
OPENEYE_Name	(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[3-[2-(6-~{tert}-butyl-1~{H}-benzimidazol-2-yl)ethyl]cyclobutyl]-isopropyl-ammonium
SMILES	c1cc2c(cc1C(C)(C)C)[nH]c(n2)CCC3CC(C3)[NH+](CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C(C)C
Canonical_SMILES	O[C@@H]1[C@@H](C[N@H+]([C@@H]2C[C@@H](C2)CCc2nc3c([nH]2)cc(cc3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/p+1/fC30H43N8O3/h36-37H,31H2/q+1
InChI_3D	1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/p+1/t17-,19+,22-,25-,26-,29-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,27,1,2,26,13,14,3,28,4,5,29,15,6,16,7,9,19,12,8,17,18,11,10,20,30,37,32,31,33,34,35,38,36,40,41,39/E:(1,2)(3,4,5)(10,11)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;;s3d7;d8;s8;;;;s13s14;s13s14;;s17;s17;s18;;;;;;s12;s15s26;s19;s21s22;s6s23s24s25;d4s10;s4d11;d5s8;s7d12;s9s12;s5s10s20;s11;s16s28s29;s19s20;s17;s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s37;s37;s40;s41;s38;/rC:;.868,-.4979,0;.868,1.5137,0;9.7914,-2.4092,0;11.2833,-5.3795,0;0,1.0058,0;1.736,-.0013,0;11.2839,-3.7499,0;1.736,1.0058,0;10.326,-4.0608,0;11.4991,-2.7675,0;3.2858,.5022,0;4.286,-3.2477,0;5.286,-2.2477,0;4.286,-2.2477,0;5.286,-3.2477,0;7.9296,-5.9918,0;8.8448,-6.3985,0;8.0361,-4.9975,0;9.5163,-5.6554,0;5.2862,-6.9977,0;4.2862,-5.9977,0;-.37,2.3708,0;-1.365,.6358,0;-1.735,2.0008,0;4.2858,.5023,0;4.2859,-.4977,0;6.2861,-4.9976,0;5.2862,-5.9977,0;-.8675,1.5033,0;9.5857,-3.3885,0;10.7481,-2.0987,0;11.8754,-4.565,0;2.6938,-.3126,0;2.6938,1.3168,0;10.3256,-5.0679,0;12.4503,-2.4589,0;5.2861,-4.9977,0;9.0138,-4.7855,0;7.3885,-7.656,0;10.2596,-7.4285,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;9.4195,-2.075,0;11.4377,-5.8551,0;3.786,-3.2478,0;4.286,-3.7477,0;5.786,-2.2477,0;5.2859,-1.7477,0;3.786,-2.2478,0;5.786,-3.2477,0;7.4407,-5.8873,0;8.5948,-6.8315,0;7.9828,-4.5004,0;9.8505,-6.0273,0;5.7862,-6.9977,0;4.7862,-6.9977,0;5.2863,-7.4977,0;4.2861,-5.4977,0;4.2862,-6.4977,0;3.7862,-5.9978,0;.0637,2.122,0;-.8037,2.6195,0;-.1213,2.8045,0;-1.7987,.8845,0;-1.6137,.2021,0;-.9312,.3871,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.1687,2.2495,0;4.7858,.5023,0;4.2858,1.0023,0;4.7859,-.4977,0;3.7859,-.4978,0;6.2861,-5.4976,0;6.2861,-4.4976,0;5.7862,-5.9977,0;2.8483,1.7923,0;12.5544,-1.9698,0;12.8217,-2.7936,0;7.723,-8.0276,0;10.2069,-7.9257,0;4.7861,-4.9977,0;
Duplicates	DB12920_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12920_p7.sdf