CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07413_p7 (6857)

Formula C₂₂H₃₉N₆O₃S

MW 467.65

InChIKey CJIJFWHOTNCRDA-DNUABNCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.0462

PSA 161.22

MR 130.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.22856

PM7_Total_Energy_ev -5402.60441

PM7_Electronic_Energy_ev -51281.4628

PM7_Dipole_Debye 10.53497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.814

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 487.47

PM7_COSMO_Volue_cubic_ang 587.81

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.814

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -7.702

PM7_Electronigativity_ev 7.702

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 7.213132782101168

OPENEYE_Name 2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]ethyl-decyl-ammonium

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCC[NH2+]CCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCC[NH2+]CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/p+1/fC22H39N6O3S/h24H,23H2/q+1

InChI_3D 1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/p+1/t16-,18-,19-,22-/m1/s1

AuxInfo 1/1/N:10,12,13,14,15,16,17,18,19,20,21,22,11,1,2,8,3,6,7,5,4,9,27,28,24,23,25,26,30,31,29,32/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;d1s4;s1d5;d2s3;s2s4s9;s5;s20s21;s8s9;s6;s7;s11s22;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s30;s31;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;16.4561,-12.3801,0;5.1341,-4.1453,0;15.6474,-11.7919,0;14.8386,-11.2037,0;14.0299,-10.6155,0;13.2212,-10.0273,0;12.4125,-9.4391,0;11.6038,-8.8509,0;10.7951,-8.2627,0;9.9863,-7.6745,0;9.1776,-7.0863,0;7.5602,-5.9099,0;6.7515,-5.3217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.3689,-6.4981,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.9428,-4.7335,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;16.7502,-11.9757,0;16.162,-12.7844,0;16.8604,-12.6742,0;5.4282,-3.7409,0;4.84,-4.5496,0;15.3533,-12.1962,0;15.9415,-11.3875,0;14.5445,-11.608,0;15.1327,-10.7993,0;13.7358,-11.0198,0;14.324,-10.2111,0;12.9271,-10.4316,0;13.5153,-9.6229,0;12.1184,-9.8434,0;12.7066,-9.0347,0;11.3097,-9.2552,0;11.8979,-8.4465,0;10.501,-8.667,0;11.0892,-7.8583,0;9.6922,-8.0788,0;10.2804,-7.2701,0;8.8835,-7.4906,0;9.4717,-6.6819,0;7.8543,-5.5055,0;7.2661,-6.3142,0;6.4574,-5.726,0;7.0456,-4.9173,0;-.433,1.25,0;.433,1.25,0;8.0748,-6.9024,0;3.0134,-6.0185,0;.241,-4.2073,0;8.663,-6.0937,0;

Duplicates DB07413_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.sdf

Formula	C₂₂H₃₉N₆O₃S
MW	467.65
InChIKey	CJIJFWHOTNCRDA-DNUABNCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.0462
PSA	161.22
MR	130.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.22856
PM7_Total_Energy_ev	-5402.60441
PM7_Electronic_Energy_ev	-51281.4628
PM7_Dipole_Debye	10.53497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.814
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	487.47
PM7_COSMO_Volue_cubic_ang	587.81
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.814
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-7.702
PM7_Electronigativity_ev	7.702
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	7.213132782101168
OPENEYE_Name	2-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]ethyl-decyl-ammonium
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCC[NH2+]CCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCC[NH2+]CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/p+1/fC22H39N6O3S/h24H,23H2/q+1
InChI_3D	1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/p+1/t16-,18-,19-,22-/m1/s1
AuxInfo	1/1/N:10,12,13,14,15,16,17,18,19,20,21,22,11,1,2,8,3,6,7,5,4,9,27,28,24,23,25,26,30,31,29,32/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;d1s4;s1d5;d2s3;s2s4s9;s5;s20s21;s8s9;s6;s7;s11s22;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s30;s31;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;16.4561,-12.3801,0;5.1341,-4.1453,0;15.6474,-11.7919,0;14.8386,-11.2037,0;14.0299,-10.6155,0;13.2212,-10.0273,0;12.4125,-9.4391,0;11.6038,-8.8509,0;10.7951,-8.2627,0;9.9863,-7.6745,0;9.1776,-7.0863,0;7.5602,-5.9099,0;6.7515,-5.3217,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.3689,-6.4981,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.9428,-4.7335,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;16.7502,-11.9757,0;16.162,-12.7844,0;16.8604,-12.6742,0;5.4282,-3.7409,0;4.84,-4.5496,0;15.3533,-12.1962,0;15.9415,-11.3875,0;14.5445,-11.608,0;15.1327,-10.7993,0;13.7358,-11.0198,0;14.324,-10.2111,0;12.9271,-10.4316,0;13.5153,-9.6229,0;12.1184,-9.8434,0;12.7066,-9.0347,0;11.3097,-9.2552,0;11.8979,-8.4465,0;10.501,-8.667,0;11.0892,-7.8583,0;9.6922,-8.0788,0;10.2804,-7.2701,0;8.8835,-7.4906,0;9.4717,-6.6819,0;7.8543,-5.5055,0;7.2661,-6.3142,0;6.4574,-5.726,0;7.0456,-4.9173,0;-.433,1.25,0;.433,1.25,0;8.0748,-6.9024,0;3.0134,-6.0185,0;.241,-4.2073,0;8.663,-6.0937,0;
Duplicates	DB07413_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p7.sdf