CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02850_t1 (3124)

Formula C₂₃H₂₆N₂O₅S

MW 442.53

InChIKey OTAFXLUVGUBEOU-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.6307

PSA 106.61

MR 120.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.50733

PM7_Total_Energy_ev -5200.0687

PM7_Electronic_Energy_ev -44841.01825

PM7_Dipole_Debye 9.60134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 432.04

PM7_COSMO_Volue_cubic_ang 518.49

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.8115722774678633

OPENEYE_Name 2-~{tert}-butyl-4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-benzoyl]-1~{H}-pyrazol-3-one

SMILES c1cc(ccc1c2c(c(ccc2S(=O)(=O)C)C(=O)c3c[nH]n(c3=O)C(C)(C)C)C)OC

Canonical_SMILES COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)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/h7-13,24H,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/h7-13,24H,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;d7;s9d10;s4d5;s6d9;s11;s10s11;s12;;;;;;s18s19s20;s7;s15s23s24;d16;;;d15;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;s24;/rC:-.996,-5.7732,0;-2.3953,-4.7474,0;.8114,-1.8253,0;-1.5903,-6.5839,0;-2.9896,-5.5581,0;1.2191,-2.7441,0;1.0015,0,0;-1.4015,-4.8591,0;-.3669,-3.4477,0;-.1833,-1.7223,0;;-.7745,-2.5289,0;-2.5901,-6.4805,0;.632,-3.56,0;-.3065,.9518,0;-.5888,-.8082,0;-2.5144,-2.3411,0;.4966,4.2926,0;1.4981,3.2941,0;-.5019,3.2911,0;-2.7785,-8.2023,0;1.4431,-5.3881,0;.4981,3.2926,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;1.9516,-4.0685,0;.1234,-4.8796,0;-1.2577,1.2604,0;-3.1814,-7.287,0;1.0375,-4.4741,0;-.4989,-5.8269,0;-2.5961,-4.2895,0;1.1052,-1.4207,0;-1.3875,-7.041,0;-3.4865,-5.5023,0;1.7164,-2.7956,0;1.2949,-.4049,0;-2.5681,-2.8383,0;-2.4608,-1.844,0;-3.0115,-2.2875,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;1.4974,3.7941,0;1.4989,2.7941,0;1.9981,3.2949,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;-2.3209,-8.0008,0;-3.2362,-8.4037,0;-2.5771,-8.6599,0;1.9001,-5.1854,0;.986,-5.5909,0;1.6458,-5.8452,0;1.789,1.1056,0;

Duplicates DB02850_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.sdf

Formula	C₂₃H₂₆N₂O₅S
MW	442.53
InChIKey	OTAFXLUVGUBEOU-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.6307
PSA	106.61
MR	120.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.50733
PM7_Total_Energy_ev	-5200.0687
PM7_Electronic_Energy_ev	-44841.01825
PM7_Dipole_Debye	9.60134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	432.04
PM7_COSMO_Volue_cubic_ang	518.49
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.8115722774678633
OPENEYE_Name	2-~{tert}-butyl-4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-benzoyl]-1~{H}-pyrazol-3-one
SMILES	c1cc(ccc1c2c(c(ccc2S(=O)(=O)C)C(=O)c3c[nH]n(c3=O)C(C)(C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)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/h7-13,24H,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/h7-13,24H,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;d7;s9d10;s4d5;s6d9;s11;s10s11;s12;;;;;;s18s19s20;s7;s15s23s24;d16;;;d15;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;s24;/rC:-.996,-5.7732,0;-2.3953,-4.7474,0;.8114,-1.8253,0;-1.5903,-6.5839,0;-2.9896,-5.5581,0;1.2191,-2.7441,0;1.0015,0,0;-1.4015,-4.8591,0;-.3669,-3.4477,0;-.1833,-1.7223,0;;-.7745,-2.5289,0;-2.5901,-6.4805,0;.632,-3.56,0;-.3065,.9518,0;-.5888,-.8082,0;-2.5144,-2.3411,0;.4966,4.2926,0;1.4981,3.2941,0;-.5019,3.2911,0;-2.7785,-8.2023,0;1.4431,-5.3881,0;.4981,3.2926,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;1.9516,-4.0685,0;.1234,-4.8796,0;-1.2577,1.2604,0;-3.1814,-7.287,0;1.0375,-4.4741,0;-.4989,-5.8269,0;-2.5961,-4.2895,0;1.1052,-1.4207,0;-1.3875,-7.041,0;-3.4865,-5.5023,0;1.7164,-2.7956,0;1.2949,-.4049,0;-2.5681,-2.8383,0;-2.4608,-1.844,0;-3.0115,-2.2875,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;1.4974,3.7941,0;1.4989,2.7941,0;1.9981,3.2949,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;-2.3209,-8.0008,0;-3.2362,-8.4037,0;-2.5771,-8.6599,0;1.9001,-5.1854,0;.986,-5.5909,0;1.6458,-5.8452,0;1.789,1.1056,0;
Duplicates	DB02850_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02850_t1.sdf