CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08309_t0 (7893)

Formula C₂₃H₃₂N₆O₄S

MW 488.6

InChIKey AMFGILNPFBVREA-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.346

PSA 150.5

MR 130.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.48585

PM7_Total_Energy_ev -5731.16941

PM7_Electronic_Energy_ev -49950.91785

PM7_Dipole_Debye 3.1586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 509.28

PM7_COSMO_Volue_cubic_ang 574.26

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.1115663059889282

OPENEYE_Name 3-[2-[4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol

SMILES c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO

Canonical_SMILES OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2

InChI 1/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)/f/h26-27H

InChI_3D 1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

AuxInfo 1/1/N:12,13,14,19,15,16,1,2,3,4,20,21,22,23,18,5,17,7,8,6,9,10,11,29,24,27,28,25,26,32,30,31,33,34/E:(2,3)(5,6)(7,8)(9,10)(31,32)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;;s19;;s19;s21;d5s6;s9d11;d10s11;s5s9;s7s11;s20s21;;;s22;s10s18;s8s23d30d31;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s32;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;-7.8122,3.4818,0;-7.8108,2.4818,0;-6.9427,.983,0;-7.8136,4.4818,0;-6.076,.4842,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-7.8094,1.4818,0;-5.708,-.8813,0;-4.7105,.8521,0;-7.815,5.4818,0;0,1,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;-8.3122,3.4811,0;-7.3122,3.4825,0;-7.3108,2.4825,0;-8.3108,2.4811,0;-7.1921,.5496,0;-6.6933,1.4163,0;-8.3136,4.4811,0;-7.3136,4.4825,0;-5.8266,.9176,0;-6.3254,.0508,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-8.2421,1.2312,0;-8.2484,5.7312,0;

Duplicates DB08309_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.sdf

Formula	C₂₃H₃₂N₆O₄S
MW	488.6
InChIKey	AMFGILNPFBVREA-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.346
PSA	150.5
MR	130.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.48585
PM7_Total_Energy_ev	-5731.16941
PM7_Electronic_Energy_ev	-49950.91785
PM7_Dipole_Debye	3.1586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	509.28
PM7_COSMO_Volue_cubic_ang	574.26
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.1115663059889282
OPENEYE_Name	3-[2-[4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol
SMILES	c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO
Canonical_SMILES	OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
InChI	1/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)/f/h26-27H
InChI_3D	1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
AuxInfo	1/1/N:12,13,14,19,15,16,1,2,3,4,20,21,22,23,18,5,17,7,8,6,9,10,11,29,24,27,28,25,26,32,30,31,33,34/E:(2,3)(5,6)(7,8)(9,10)(31,32)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;;s19;;s19;s21;d5s6;s9d11;d10s11;s5s9;s7s11;s20s21;;;s22;s10s18;s8s23d30d31;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s32;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;-7.8122,3.4818,0;-7.8108,2.4818,0;-6.9427,.983,0;-7.8136,4.4818,0;-6.076,.4842,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-7.8094,1.4818,0;-5.708,-.8813,0;-4.7105,.8521,0;-7.815,5.4818,0;0,1,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;-8.3122,3.4811,0;-7.3122,3.4825,0;-7.3108,2.4825,0;-8.3108,2.4811,0;-7.1921,.5496,0;-6.6933,1.4163,0;-8.3136,4.4811,0;-7.3136,4.4825,0;-5.8266,.9176,0;-6.3254,.0508,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-8.2421,1.2312,0;-8.2484,5.7312,0;
Duplicates	DB08309_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08309_t0.sdf