CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12638_p0 (10413)

Formula C₁₈H₂₁IN₆O₂S

MW 512.37

InChIKey SUPVGFZUWFMATN-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 4.2532

PSA 125.41

MR 117.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.2985

PM7_Total_Energy_ev -4600.70646

PM7_Electronic_Energy_ev -38373.47826

PM7_Dipole_Debye 4.77227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 401.25

PM7_COSMO_Volue_cubic_ang 485.55

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 2.999861816278461

OPENEYE_Name 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine

SMILES c1c2c(cc(c1Sc3nc4c(n3CCCNC(C)C)ncnc4N)I)OCO2

Canonical_SMILES CC(NCCCn1c(Sc2cc3OCOc3cc2I)nc2c1ncnc2N)C

InChI 1/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

AuxInfo 1/1/N:13,14,15,17,16,2,1,3,12,18,8,6,5,7,4,10,9,11,28,23,24,20,19,21,22,26,25,27/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOSIHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d4;s4;;;;;;s15;s15;s13s14;d3s9;s3d10;s4d11;s9s11s16;s10;s17s18;s5s12;s6s12;s7s11;s8;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;/rC:4.9234,-.1483,0;3.9125,1.5908,0;-.868,-1.5137,0;.868,-.5079,0;5.4186,.7271,0;4.9124,1.5977,0;3.9177,-.1454,0;3.4123,.7242,0;.868,-1.515,0;;2.4178,-1.0115,0;6.5054,1.9413,0;1.7234,-7.1168,0;3.1356,-7.0429,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.3925,-6.3737,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;6.4029,.9396,0;5.5841,2.3482,0;3.4178,-1.0114,0;2.4123,.7226,0;5.1747,-.5805,0;3.6609,2.023,0;-1.3007,-1.7643,0;6.9947,1.8388,0;6.6585,2.4173,0;1.3518,-6.7822,0;2.0949,-7.4514,0;1.3888,-7.4884,0;2.801,-7.4144,0;3.4702,-6.6713,0;3.5072,-7.3774,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;2.021,-6.0391,0;-.433,1.25,0;.433,1.25,0;3.5508,-5.7346,0;

Duplicates DB12638_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.sdf

Formula	C₁₈H₂₁IN₆O₂S
MW	512.37
InChIKey	SUPVGFZUWFMATN-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	4.2532
PSA	125.41
MR	117.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.2985
PM7_Total_Energy_ev	-4600.70646
PM7_Electronic_Energy_ev	-38373.47826
PM7_Dipole_Debye	4.77227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	401.25
PM7_COSMO_Volue_cubic_ang	485.55
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	2.999861816278461
OPENEYE_Name	8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
SMILES	c1c2c(cc(c1Sc3nc4c(n3CCCNC(C)C)ncnc4N)I)OCO2
Canonical_SMILES	CC(NCCCn1c(Sc2cc3OCOc3cc2I)nc2c1ncnc2N)C
InChI	1/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
AuxInfo	1/1/N:13,14,15,17,16,2,1,3,12,18,8,6,5,7,4,10,9,11,28,23,24,20,19,21,22,26,25,27/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOSIHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d4;s4;;;;;;s15;s15;s13s14;d3s9;s3d10;s4d11;s9s11s16;s10;s17s18;s5s12;s6s12;s7s11;s8;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;/rC:4.9234,-.1483,0;3.9125,1.5908,0;-.868,-1.5137,0;.868,-.5079,0;5.4186,.7271,0;4.9124,1.5977,0;3.9177,-.1454,0;3.4123,.7242,0;.868,-1.515,0;;2.4178,-1.0115,0;6.5054,1.9413,0;1.7234,-7.1168,0;3.1356,-7.0429,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.3925,-6.3737,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0617,-5.6306,0;6.4029,.9396,0;5.5841,2.3482,0;3.4178,-1.0114,0;2.4123,.7226,0;5.1747,-.5805,0;3.6609,2.023,0;-1.3007,-1.7643,0;6.9947,1.8388,0;6.6585,2.4173,0;1.3518,-6.7822,0;2.0949,-7.4514,0;1.3888,-7.4884,0;2.801,-7.4144,0;3.4702,-6.6713,0;3.5072,-7.3774,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;2.021,-6.0391,0;-.433,1.25,0;.433,1.25,0;3.5508,-5.7346,0;
Duplicates	DB12638_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p0.sdf