CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03231_t1 (3502)

Formula C₂₅H₂₁N₇O₃S

MW 499.55

InChIKey IXDQOBDHBWEZOH-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.6316

PSA 177.11

MR 135.861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.41586

PM7_Total_Energy_ev -5717.38235

PM7_Electronic_Energy_ev -52025.51108

PM7_Dipole_Debye 6.85177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 463.14

PM7_COSMO_Volue_cubic_ang 564.76

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.37051780334155

OPENEYE_Name 3-(5-amino-7-oxo-6~{H}-triazolo[4,5-d]pyrimidin-2-yl)-~{N}-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc([nH]c4=O)N)Sc5ccccc5CO

Canonical_SMILES OCc1ccccc1Sc1ccccc1CNC(=O)c1cccc(c1)n1nc2c(n1)nc([nH]c2=O)N

InChI 1/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)/f/h27,29H,26H2

InChI_3D 1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,24,25,13,14,15,16,17,18,19,20,23,21,22,31,32,27,28,26,29,30,35,34,33,36/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s14;d11s15;;s19;s19;;s13;s14;s15;d19;s20d22;s21s22;d20;s16s26s29;s22;s23s24;d21;d23;s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s28;s31;s31;s32;s35;/rC:5.9327,5.054,0;10.8284,1.805,0;6.9327,5.0584,0;10.3295,2.6717,0;4.9308,-1.8789,0;5.4282,-1.0113,0;5.4315,4.1886,0;10.3322,.9367,0;3.9256,-1.8789,0;7.4367,4.1887,0;9.3243,2.6702,0;3.9254,-.1439,0;4.9306,-.1439,0;5.9355,3.3189,0;9.327,.9352,0;3.4178,-1.0114,0;6.9406,3.3145,0;8.818,1.8019,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;5.4343,2.4535,0;8.8309,.0669,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;4.9331,1.5882,0;0,1,0;6.4319,.7201,0;8.3348,-.8014,0;7.818,1.8003,0;5.682,5.4866,0;11.3284,1.8058,0;7.1814,5.4922,0;10.5795,3.1048,0;5.1814,-2.3115,0;5.9282,-1.0113,0;4.9315,4.1885,0;10.5835,.5045,0;3.6769,-2.3127,0;7.9367,4.1909,0;9.0749,3.1035,0;3.6767,.2898,0;5.8669,2.2029,0;5.0016,2.7041,0;9.2651,-.1812,0;8.3968,.3149,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4331,1.5889,0;8.5868,-1.2333,0;

Duplicates DB03231_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.sdf

Formula	C₂₅H₂₁N₇O₃S
MW	499.55
InChIKey	IXDQOBDHBWEZOH-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.6316
PSA	177.11
MR	135.861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.41586
PM7_Total_Energy_ev	-5717.38235
PM7_Electronic_Energy_ev	-52025.51108
PM7_Dipole_Debye	6.85177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	463.14
PM7_COSMO_Volue_cubic_ang	564.76
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.37051780334155
OPENEYE_Name	3-(5-amino-7-oxo-6~{H}-triazolo[4,5-d]pyrimidin-2-yl)-~{N}-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc([nH]c4=O)N)Sc5ccccc5CO
Canonical_SMILES	OCc1ccccc1Sc1ccccc1CNC(=O)c1cccc(c1)n1nc2c(n1)nc([nH]c2=O)N
InChI	1/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)/f/h27,29H,26H2
InChI_3D	1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,24,25,13,14,15,16,17,18,19,20,23,21,22,31,32,27,28,26,29,30,35,34,33,36/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s14;d11s15;;s19;s19;;s13;s14;s15;d19;s20d22;s21s22;d20;s16s26s29;s22;s23s24;d21;d23;s25;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s28;s31;s31;s32;s35;/rC:5.9327,5.054,0;10.8284,1.805,0;6.9327,5.0584,0;10.3295,2.6717,0;4.9308,-1.8789,0;5.4282,-1.0113,0;5.4315,4.1886,0;10.3322,.9367,0;3.9256,-1.8789,0;7.4367,4.1887,0;9.3243,2.6702,0;3.9254,-.1439,0;4.9306,-.1439,0;5.9355,3.3189,0;9.327,.9352,0;3.4178,-1.0114,0;6.9406,3.3145,0;8.818,1.8019,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;5.4343,2.4535,0;8.8309,.0669,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;4.9331,1.5882,0;0,1,0;6.4319,.7201,0;8.3348,-.8014,0;7.818,1.8003,0;5.682,5.4866,0;11.3284,1.8058,0;7.1814,5.4922,0;10.5795,3.1048,0;5.1814,-2.3115,0;5.9282,-1.0113,0;4.9315,4.1885,0;10.5835,.5045,0;3.6769,-2.3127,0;7.9367,4.1909,0;9.0749,3.1035,0;3.6767,.2898,0;5.8669,2.2029,0;5.0016,2.7041,0;9.2651,-.1812,0;8.3968,.3149,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.4331,1.5889,0;8.5868,-1.2333,0;
Duplicates	DB03231_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03231_t1.sdf