CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04298 (4613)

Formula C₂₉H₃₇NO₄S

MW 495.68

InChIKey ZEBFKFGJWHOOST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 7.5319

PSA 118.08

MR 144.383

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.35434

PM7_Total_Energy_ev -5606.43747

PM7_Electronic_Energy_ev -58718.03356

PM7_Dipole_Debye 6.51593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.776

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 454.32

PM7_COSMO_Volue_cubic_ang 630.94

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 7.776

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.0405

PM7_Electronigativity_ev 4.0405

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.1852014790523357

OPENEYE_Name (2~{S})-5-(4-amino-2-~{tert}-butyl-5-methyl-phenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3~{H}-pyran-6-one

SMILES c1cc(ccc1CCC2(CC(=C(C(=O)O2)Sc3cc(c(cc3C(C)(C)C)N)C)O)C4CCCC4)O

Canonical_SMILES Oc1ccc(cc1)CC[C@]1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)N)O)C1CCCC1

InChI 1/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3

InChI_3D 1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1

AuxInfo 1/0/N:23,24,25,26,17,18,19,20,1,2,3,4,27,28,6,5,16,9,7,21,11,8,10,14,12,13,15,29,22,30,33,34,31,32,35/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s5d9;s3d4;d6s8;;d13;s13;s14;;s17;s17;s18;s19s20;s16s21;s9;;;;s7;s22s27;s8s24s25s26;s10;d15;s15s22;s11;s14;s12s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s33;s34;/rC:5.2013,1.6109,0;4.8967,-.0971,0;6.1909,1.4344,0;5.8863,-.2736,0;-2.5967,-2.5179,0;-.8631,-1.5102,0;4.5592,.8443,0;-2.5981,-1.5127,0;-.8617,-2.5154,0;-1.7284,-3.0142,0;6.5384,.4913,0;-1.7313,-1.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.4373,4.3878,0;1.3669,4.7609,0;.5026,3.3886,0;2.0093,3.9888,0;1.4725,3.1448,0;.8675,1.5027,0;.0044,-3.0154,0;-3.9625,-1.8848,0;-2.9701,-.1483,0;-4.3345,-.5203,0;3.5748,1.0198,0;2.5903,1.1954,0;-3.4663,-1.0165,0;-1.727,-4.0142,0;-1.735,2.0001,0;0,2.0104,0;7.5229,.3157,0;0,-1,0;-1.7328,-.0038,0;5.0306,2.0809,0;4.574,-.479,0;6.5119,1.8178,0;6.055,-.7443,0;-3.0289,-2.7692,0;-.4297,-1.2608,0;1.36,.5838,0;1.0376,.0273,0;.301,4.8689,0;-.0554,4.3029,0;1.7824,5.0391,0;1.1334,5.2031,0;.003,3.4079,0;.4317,2.8936,0;2.4012,3.6783,0;2.3586,4.3466,0;1.9206,2.9229,0;.2544,-2.5824,0;-.2456,-3.4484,0;.4374,-3.2654,0;-3.5284,-2.1328,0;-4.3966,-1.6367,0;-4.2106,-2.3189,0;-3.4043,.0998,0;-2.536,-.3964,0;-2.7221,.2858,0;-4.5826,-.9545,0;-4.0865,-.0862,0;-4.7687,-.2723,0;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;-1.2936,-4.2635,0;-2.1596,-4.2648,0;7.845,.6981,0;.433,-1.25,0;

Duplicates DB04298

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.sdf

Formula	C₂₉H₃₇NO₄S
MW	495.68
InChIKey	ZEBFKFGJWHOOST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	7.5319
PSA	118.08
MR	144.383
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.35434
PM7_Total_Energy_ev	-5606.43747
PM7_Electronic_Energy_ev	-58718.03356
PM7_Dipole_Debye	6.51593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.776
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	454.32
PM7_COSMO_Volue_cubic_ang	630.94
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	7.776
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.0405
PM7_Electronigativity_ev	4.0405
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.1852014790523357
OPENEYE_Name	(2~{S})-5-(4-amino-2-~{tert}-butyl-5-methyl-phenyl)sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3~{H}-pyran-6-one
SMILES	c1cc(ccc1CCC2(CC(=C(C(=O)O2)Sc3cc(c(cc3C(C)(C)C)N)C)O)C4CCCC4)O
Canonical_SMILES	Oc1ccc(cc1)CC[C@]1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)N)O)C1CCCC1
InChI	1/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3
InChI_3D	1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
AuxInfo	1/0/N:23,24,25,26,17,18,19,20,1,2,3,4,27,28,6,5,16,9,7,21,11,8,10,14,12,13,15,29,22,30,33,34,31,32,35/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s5d9;s3d4;d6s8;;d13;s13;s14;;s17;s17;s18;s19s20;s16s21;s9;;;;s7;s22s27;s8s24s25s26;s10;d15;s15s22;s11;s14;s12s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s33;s34;/rC:5.2013,1.6109,0;4.8967,-.0971,0;6.1909,1.4344,0;5.8863,-.2736,0;-2.5967,-2.5179,0;-.8631,-1.5102,0;4.5592,.8443,0;-2.5981,-1.5127,0;-.8617,-2.5154,0;-1.7284,-3.0142,0;6.5384,.4913,0;-1.7313,-1.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.4373,4.3878,0;1.3669,4.7609,0;.5026,3.3886,0;2.0093,3.9888,0;1.4725,3.1448,0;.8675,1.5027,0;.0044,-3.0154,0;-3.9625,-1.8848,0;-2.9701,-.1483,0;-4.3345,-.5203,0;3.5748,1.0198,0;2.5903,1.1954,0;-3.4663,-1.0165,0;-1.727,-4.0142,0;-1.735,2.0001,0;0,2.0104,0;7.5229,.3157,0;0,-1,0;-1.7328,-.0038,0;5.0306,2.0809,0;4.574,-.479,0;6.5119,1.8178,0;6.055,-.7443,0;-3.0289,-2.7692,0;-.4297,-1.2608,0;1.36,.5838,0;1.0376,.0273,0;.301,4.8689,0;-.0554,4.3029,0;1.7824,5.0391,0;1.1334,5.2031,0;.003,3.4079,0;.4317,2.8936,0;2.4012,3.6783,0;2.3586,4.3466,0;1.9206,2.9229,0;.2544,-2.5824,0;-.2456,-3.4484,0;.4374,-3.2654,0;-3.5284,-2.1328,0;-4.3966,-1.6367,0;-4.2106,-2.3189,0;-3.4043,.0998,0;-2.536,-.3964,0;-2.7221,.2858,0;-4.5826,-.9545,0;-4.0865,-.0862,0;-4.7687,-.2723,0;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;-1.2936,-4.2635,0;-2.1596,-4.2648,0;7.845,.6981,0;.433,-1.25,0;
Duplicates	DB04298
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04298.sdf