CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12009 (9743)

Formula C₂₁H₁₉N₃O₃S

MW 393.46

InChIKey NXMZBNYLCVTRGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.9463

PSA 81.94

MR 108.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.99322

PM7_Total_Energy_ev -4454.11717

PM7_Electronic_Energy_ev -35488.8964

PM7_Dipole_Debye 3.00768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 394.14

PM7_COSMO_Volue_cubic_ang 445.55

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.1853006636038796

OPENEYE_Name 2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine

SMILES c1cc(ccc1c2c(c3cccnn3n2)c4ccc(cc4)S(=O)(=O)C)OCC

Canonical_SMILES CCOc1ccc(cc1)c1nn2c(c1c1ccc(cc1)S(=O)(=O)C)cccn2

InChI 1/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3

InChI_3D 1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3

AuxInfo 1/0/N:19,20,21,17,16,1,2,3,4,5,6,7,8,18,9,10,12,13,15,11,14,23,22,24,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s9;s5d6;s7d8;s10s11;d11;s15;d16;s17;;;s19;d14;d18;s15s22s23;;;s12s21;s13s20d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.7834,-1.371,0;4.7832,.364,0;2.5634,2.7166,0;4.2134,2.1804,0;5.7886,-1.371,0;5.7884,.364,0;2.874,3.6726,0;4.5241,3.1364,0;3.2346,1.9753,0;4.2858,-.5035,0;2.6938,.311,0;6.2962,-.5034,0;3.856,3.8873,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;8.2963,-2.2354,0;4.4741,5.7894,0;7.7962,-1.3694,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,-1.0071,0;3.214,5.1474,0;5.116,4.5293,0;7.2962,-.5034,0;4.165,4.8384,0;4.5327,-1.8037,0;4.5326,.7966,0;2.0744,2.6119,0;4.5474,1.8083,0;6.0373,-1.8047,0;6.0371,.7978,0;2.5384,4.0432,0;5.0135,3.2389,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;7.8633,-2.4854,0;8.7293,-1.9853,0;8.5463,-2.6684,0;3.9985,5.9439,0;4.9496,5.6349,0;4.6286,6.2649,0;8.2292,-1.1193,0;7.3633,-1.6194,0;

Duplicates DB12009

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.sdf

Formula	C₂₁H₁₉N₃O₃S
MW	393.46
InChIKey	NXMZBNYLCVTRGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.9463
PSA	81.94
MR	108.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.99322
PM7_Total_Energy_ev	-4454.11717
PM7_Electronic_Energy_ev	-35488.8964
PM7_Dipole_Debye	3.00768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	394.14
PM7_COSMO_Volue_cubic_ang	445.55
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.1853006636038796
OPENEYE_Name	2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
SMILES	c1cc(ccc1c2c(c3cccnn3n2)c4ccc(cc4)S(=O)(=O)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1nn2c(c1c1ccc(cc1)S(=O)(=O)C)cccn2
InChI	1/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
InChI_3D	1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
AuxInfo	1/0/N:19,20,21,17,16,1,2,3,4,5,6,7,8,18,9,10,12,13,15,11,14,23,22,24,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s9;s5d6;s7d8;s10s11;d11;s15;d16;s17;;;s19;d14;d18;s15s22s23;;;s12s21;s13s20d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.7834,-1.371,0;4.7832,.364,0;2.5634,2.7166,0;4.2134,2.1804,0;5.7886,-1.371,0;5.7884,.364,0;2.874,3.6726,0;4.5241,3.1364,0;3.2346,1.9753,0;4.2858,-.5035,0;2.6938,.311,0;6.2962,-.5034,0;3.856,3.8873,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;8.2963,-2.2354,0;4.4741,5.7894,0;7.7962,-1.3694,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,-1.0071,0;3.214,5.1474,0;5.116,4.5293,0;7.2962,-.5034,0;4.165,4.8384,0;4.5327,-1.8037,0;4.5326,.7966,0;2.0744,2.6119,0;4.5474,1.8083,0;6.0373,-1.8047,0;6.0371,.7978,0;2.5384,4.0432,0;5.0135,3.2389,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;7.8633,-2.4854,0;8.7293,-1.9853,0;8.5463,-2.6684,0;3.9985,5.9439,0;4.9496,5.6349,0;4.6286,6.2649,0;8.2292,-1.1193,0;7.3633,-1.6194,0;
Duplicates	DB12009
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12009.sdf