CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12638_p7 (10414)

Formula C₁₈H₂₂IN₆O₂S

MW 513.38

InChIKey SUPVGFZUWFMATN-NRBNSNOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 2.8361

PSA 129.99

MR 118.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.37743

PM7_Total_Energy_ev -4608.20018

PM7_Electronic_Energy_ev -38984.64704

PM7_Dipole_Debye 14.53096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 398.85

PM7_COSMO_Volue_cubic_ang 488.39

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -7.189

PM7_Electronigativity_ev 7.189

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 6.863442363877822

OPENEYE_Name 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-isopropyl-ammonium

SMILES c1c2c(cc(c1Sc3nc4c(n3CCC[NH2+]C(C)C)ncnc4N)I)OCO2

Canonical_SMILES Ic1cc2OCOc2cc1Sc1nc2c(n1CCC[NH2+]C(C)C)ncnc2N

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)/p+1/fC18H22IN6O2S/h21H,20H2/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCNNNNNN+OOSIHHHHHHHHHHHHHHHHHHHHHH/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;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;2.4196,-6.8906,0;4.3217,-6.2727,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;3.3707,-6.5817,0;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;2.5741,-7.3662,0;1.944,-7.0451,0;2.2651,-6.4151,0;4.1672,-5.7972,0;4.4762,-6.7482,0;4.7973,-6.1182,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;3.5251,-7.0572,0;-.433,1.25,0;.433,1.25,0;3.5372,-5.4761,0;2.5861,-5.7851,0;

Duplicates DB12638_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.sdf

Formula	C₁₈H₂₂IN₆O₂S
MW	513.38
InChIKey	SUPVGFZUWFMATN-NRBNSNOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	2.8361
PSA	129.99
MR	118.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.37743
PM7_Total_Energy_ev	-4608.20018
PM7_Electronic_Energy_ev	-38984.64704
PM7_Dipole_Debye	14.53096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	398.85
PM7_COSMO_Volue_cubic_ang	488.39
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-7.189
PM7_Electronigativity_ev	7.189
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	6.863442363877822
OPENEYE_Name	3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl-isopropyl-ammonium
SMILES	c1c2c(cc(c1Sc3nc4c(n3CCC[NH2+]C(C)C)ncnc4N)I)OCO2
Canonical_SMILES	Ic1cc2OCOc2cc1Sc1nc2c(n1CCC[NH2+]C(C)C)ncnc2N
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)/p+1/fC18H22IN6O2S/h21H,20H2/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCNNNNNN+OOSIHHHHHHHHHHHHHHHHHHHHHH/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;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;2.4196,-6.8906,0;4.3217,-6.2727,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;3.3707,-6.5817,0;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;2.5741,-7.3662,0;1.944,-7.0451,0;2.2651,-6.4151,0;4.1672,-5.7972,0;4.4762,-6.7482,0;4.7973,-6.1182,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2282,-4.525,0;2.2772,-4.834,0;3.5251,-7.0572,0;-.433,1.25,0;.433,1.25,0;3.5372,-5.4761,0;2.5861,-5.7851,0;
Duplicates	DB12638_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12638_p7.sdf