CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15630_p7 (12549)

Formula C₂₁H₁₈N₉O₂S

MW 460.49

InChIKey RYBLECYFLJXEJX-XDKOZBFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 3.412

PSA 129.07

MR 121.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.12654

PM7_Total_Energy_ev -5253.74255

PM7_Electronic_Energy_ev -44460.36264

PM7_Dipole_Debye 13.07206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.32

PM7_LUMO_Energy_ev -4.535

PM7_COSMO_Area_square_ang 443.44

PM7_COSMO_Volue_cubic_ang 497.85

PM7_Electron_Affinity_ev 4.535

PM7_Ionization_Energy_ev 11.32

PM7_Energy_Gap_ev 6.785

PM7_Global_Hardness_ev 3.3925

PM7_Global_Softness_ev 0.2947678703021371

PM7_Chemical_Potential_ev -7.9275

PM7_Electronigativity_ev 7.9275

PM7_Back_Donation_Energy_ev -0.848125

PM7_Electrophilicity_ev 9.262381171702284

OPENEYE_Name 6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-1-ium-3-yl]sulfonyl-pyrazolo[4,5-b]pyridine

SMILES c1c(cnc2c1n(nc2)S(=O)(=O)c3c[nH+]c4n3cc(cc4)c5cnn(c5)C)c6cnn(c6)C

Canonical_SMILES Cn1ncc(c1)c1ccc2n(c1)c(c[nH]2)S(=O)(=O)n1ncc2c1cc(cn2)c1cnn(c1)C

InChI 1/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3/p+1/fC21H18N9O2S/h23H/q+1

InChI_3D 1S/C21H18N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13,23H,1-2H3

AuxInfo 1/1/N:21,20,17,16,1,2,4,3,5,6,8,7,18,19,9,11,10,12,13,15,14,22,23,25,24,26,28,27,30,29,31,32,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;s3d7s9;s4d8;s5;s1d12;d6;;s15;d16;;s11s17d18;;;d2s12;s6d15;d3;d4;d5;s7s20s24;s8s21s25;s13s26;s14s15s18;;;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;s23;/rC:.868,1.5137,0;;-.9762,2.4973,0;-.3474,4.4151,0;2.6938,-.3126,0;4.2698,3.5301,0;-1.7817,1.0945,0;-.1815,6.0242,0;0,1.0058,0;-.8675,1.5033,0;.3216,5.1583,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;3.3119,4.8485,0;2.9082,5.7696,0;1.9075,5.8689,0;1.7259,4.1421,0;1.3163,5.0551,0;-3.4491,1.7286,0;-1.9051,6.4838,0;.868,-.4979,0;4.2696,4.5371,0;-1.9543,2.7071,0;-1.2638,4.8163,0;3.2858,.5022,0;-2.4549,1.8361,0;-1.1611,5.8157,0;2.6938,1.3168,0;2.72,4.0337,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;.868,2.0137,0;-.4327,-.2506,0;-.605,2.8323,0;-.2419,3.9263,0;2.8483,-.7881,0;4.6743,3.2363,0;-1.8843,.6051,0;.0212,6.4813,0;3.2021,6.1741,0;1.7028,6.325,0;1.4318,3.7378,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;-2.2392,6.1118,0;-1.5711,6.8558,0;-2.2772,6.8179,0;4.6741,4.831,0;

Duplicates DB15630_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.sdf

Formula	C₂₁H₁₈N₉O₂S
MW	460.49
InChIKey	RYBLECYFLJXEJX-XDKOZBFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	3.412
PSA	129.07
MR	121.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.12654
PM7_Total_Energy_ev	-5253.74255
PM7_Electronic_Energy_ev	-44460.36264
PM7_Dipole_Debye	13.07206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.32
PM7_LUMO_Energy_ev	-4.535
PM7_COSMO_Area_square_ang	443.44
PM7_COSMO_Volue_cubic_ang	497.85
PM7_Electron_Affinity_ev	4.535
PM7_Ionization_Energy_ev	11.32
PM7_Energy_Gap_ev	6.785
PM7_Global_Hardness_ev	3.3925
PM7_Global_Softness_ev	0.2947678703021371
PM7_Chemical_Potential_ev	-7.9275
PM7_Electronigativity_ev	7.9275
PM7_Back_Donation_Energy_ev	-0.848125
PM7_Electrophilicity_ev	9.262381171702284
OPENEYE_Name	6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-1-ium-3-yl]sulfonyl-pyrazolo[4,5-b]pyridine
SMILES	c1c(cnc2c1n(nc2)S(=O)(=O)c3c[nH+]c4n3cc(cc4)c5cnn(c5)C)c6cnn(c6)C
Canonical_SMILES	Cn1ncc(c1)c1ccc2n(c1)c(c[nH]2)S(=O)(=O)n1ncc2c1cc(cn2)c1cnn(c1)C
InChI	1/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3/p+1/fC21H18N9O2S/h23H/q+1
InChI_3D	1S/C21H18N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13,23H,1-2H3
AuxInfo	1/1/N:21,20,17,16,1,2,4,3,5,6,8,7,18,19,9,11,10,12,13,15,14,22,23,25,24,26,28,27,30,29,31,32,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;s3d7s9;s4d8;s5;s1d12;d6;;s15;d16;;s11s17d18;;;d2s12;s6d15;d3;d4;d5;s7s20s24;s8s21s25;s13s26;s14s15s18;;;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;s23;/rC:.868,1.5137,0;;-.9762,2.4973,0;-.3474,4.4151,0;2.6938,-.3126,0;4.2698,3.5301,0;-1.7817,1.0945,0;-.1815,6.0242,0;0,1.0058,0;-.8675,1.5033,0;.3216,5.1583,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;3.3119,4.8485,0;2.9082,5.7696,0;1.9075,5.8689,0;1.7259,4.1421,0;1.3163,5.0551,0;-3.4491,1.7286,0;-1.9051,6.4838,0;.868,-.4979,0;4.2696,4.5371,0;-1.9543,2.7071,0;-1.2638,4.8163,0;3.2858,.5022,0;-2.4549,1.8361,0;-1.1611,5.8157,0;2.6938,1.3168,0;2.72,4.0337,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;.868,2.0137,0;-.4327,-.2506,0;-.605,2.8323,0;-.2419,3.9263,0;2.8483,-.7881,0;4.6743,3.2363,0;-1.8843,.6051,0;.0212,6.4813,0;3.2021,6.1741,0;1.7028,6.325,0;1.4318,3.7378,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;-2.2392,6.1118,0;-1.5711,6.8558,0;-2.2772,6.8179,0;4.6741,4.831,0;
Duplicates	DB15630_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p7.sdf