CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02850_t0 (3123)

Formula C₂₃H₂₆N₂O₅S

MW 442.53

InChIKey AVFXBZIGDFPGBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 5.043

PSA 106.87

MR 119.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.74092

PM7_Total_Energy_ev -5200.63273

PM7_Electronic_Energy_ev -44927.9967

PM7_Dipole_Debye 5.91078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 430.02

PM7_COSMO_Volue_cubic_ang 515.81

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.8891042328976804

OPENEYE_Name (1-~{tert}-butyl-5-hydroxy-pyrazol-4-yl)-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-phenyl]methanone

SMILES c1cc(ccc1c2c(c(ccc2S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C)C)OC

Canonical_SMILES COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1cnn(c1O)C(C)(C)C

InChI 1/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3

InChI_3D 1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3

AuxInfo 1/0/N:17,18,19,20,21,22,1,2,4,5,3,6,7,12,8,13,10,11,14,9,16,15,23,24,25,26,29,27,28,30,31/E:(2,3,4)(7,8)(9,10)(28,29)/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s8;s3;s7;s9d10;s4d5;s6d9;d11;s10s11;s12;;;;;;s18s19s20;d7;s15s23s24;d16;;;s15;s13s21;s14s22d27d28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;/rC:-2.0911,-5.433,0;-.6919,-6.4588,0;1.1156,-2.5108,0;-2.6854,-6.2437,0;-1.2862,-7.2695,0;1.5232,-3.4297,0;-.3065,.9518,0;-1.0974,-5.5447,0;-.0627,-4.1333,0;.1208,-2.4079,0;;-.4704,-3.2144,0;-2.286,-7.1661,0;.9361,-4.2455,0;1.0015,0,0;-.5888,-.8082,0;-2.2103,-3.0267,0;3.2163,1.5672,0;2.5725,.308,0;1.9571,2.211,0;-3.8713,-7.8638,0;1.7472,-6.0737,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;2.2558,-4.7541,0;.4276,-5.5652,0;2.0284,-1.417,0;-2.8772,-7.9726,0;1.3417,-5.1596,0;-2.2919,-4.9751,0;-.1947,-6.5124,0;1.4094,-2.1063,0;-3.1823,-6.1878,0;-1.0834,-7.7265,0;2.0206,-3.4811,0;-.7821,1.1061,0;-2.2639,-3.5238,0;-2.1566,-2.5296,0;-2.7074,-2.9731,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;-3.8169,-7.3668,0;-3.9257,-8.3608,0;-4.3683,-7.8094,0;2.2043,-5.8709,0;1.2902,-6.2765,0;1.95,-6.5307,0;2.5257,-1.3654,0;

Duplicates DB02850_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.sdf

Formula	C₂₃H₂₆N₂O₅S
MW	442.53
InChIKey	AVFXBZIGDFPGBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	5.043
PSA	106.87
MR	119.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.74092
PM7_Total_Energy_ev	-5200.63273
PM7_Electronic_Energy_ev	-44927.9967
PM7_Dipole_Debye	5.91078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	430.02
PM7_COSMO_Volue_cubic_ang	515.81
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.8891042328976804
OPENEYE_Name	(1-~{tert}-butyl-5-hydroxy-pyrazol-4-yl)-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-phenyl]methanone
SMILES	c1cc(ccc1c2c(c(ccc2S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1cnn(c1O)C(C)(C)C
InChI	1/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
InChI_3D	1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
AuxInfo	1/0/N:17,18,19,20,21,22,1,2,4,5,3,6,7,12,8,13,10,11,14,9,16,15,23,24,25,26,29,27,28,30,31/E:(2,3,4)(7,8)(9,10)(28,29)/CRV:31.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s8;s3;s7;s9d10;s4d5;s6d9;d11;s10s11;s12;;;;;;s18s19s20;d7;s15s23s24;d16;;;s15;s13s21;s14s22d27d28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;/rC:-2.0911,-5.433,0;-.6919,-6.4588,0;1.1156,-2.5108,0;-2.6854,-6.2437,0;-1.2862,-7.2695,0;1.5232,-3.4297,0;-.3065,.9518,0;-1.0974,-5.5447,0;-.0627,-4.1333,0;.1208,-2.4079,0;;-.4704,-3.2144,0;-2.286,-7.1661,0;.9361,-4.2455,0;1.0015,0,0;-.5888,-.8082,0;-2.2103,-3.0267,0;3.2163,1.5672,0;2.5725,.308,0;1.9571,2.211,0;-3.8713,-7.8638,0;1.7472,-6.0737,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;2.2558,-4.7541,0;.4276,-5.5652,0;2.0284,-1.417,0;-2.8772,-7.9726,0;1.3417,-5.1596,0;-2.2919,-4.9751,0;-.1947,-6.5124,0;1.4094,-2.1063,0;-3.1823,-6.1878,0;-1.0834,-7.7265,0;2.0206,-3.4811,0;-.7821,1.1061,0;-2.2639,-3.5238,0;-2.1566,-2.5296,0;-2.7074,-2.9731,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;-3.8169,-7.3668,0;-3.9257,-8.3608,0;-4.3683,-7.8094,0;2.2043,-5.8709,0;1.2902,-6.2765,0;1.95,-6.5307,0;2.5257,-1.3654,0;
Duplicates	DB02850_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t0.sdf