CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12491 (10253)

Formula C₂₉H₃₂O₇S

MW 524.63

InChIKey BZCALJIHZVNMGJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 6.3944

PSA 107.51

MR 143.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.3734

PM7_Total_Energy_ev -6237.74919

PM7_Electronic_Energy_ev -53002.44851

PM7_Dipole_Debye 6.84465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 546.66

PM7_COSMO_Volue_cubic_ang 622.27

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.2977823556265693

OPENEYE_Name 2-[(3~{S})-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrobenzofuran-3-yl]acetic acid

SMILES c1cc(cc(c1)COc2ccc3c(c2)OCC3CC(=O)O)c4c(cc(cc4C)OCCCS(=O)(=O)C)C

Canonical_SMILES OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C

InChI 1/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

AuxInfo 1/1/N:22,23,24,1,27,4,2,5,3,28,29,7,8,6,26,9,25,20,14,15,13,10,21,17,18,12,16,19,11,30,34,31,32,36,35,33,37/E:(1,2)(12,13)(19,20)(30,31)(32,33)/F:22,23,24,1,27,4,2,5,3,28,29,7,8,6,26,9,25,20,14,15,13,10,21,17,18,12,16,19,11,34,30,31,32,36,35,33,37/E:(1,2)(12,13)(19,20)(32,33)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s10;s3;d4s6;d7s11;s8d11;s9d12;s5d9;s7d8;;;s12s20;s14;s15;;s13;s19s21;;s27;s27;d19;;;s16s20;s19;s17s25;s18s28;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-3.4686,-1.0122,0;-4.3347,-.5122,0;.868,-.4978,0;-2.5996,-.507,0;;-3.4715,.993,0;-6.7341,2.8549,0;-7.595,1.3485,0;.868,1.5138,0;-4.3405,.4878,0;-5.8599,1.3561,0;1.736,-.0012,0;-2.5966,.4981,0;-5.8614,2.3561,0;-6.7223,.8498,0;1.736,1.0058,0;0,1.0058,0;-7.6054,2.3536,0;1.5751,-2.8247,0;3.2858,.5023,0;2.6938,-.3125,0;-4.9969,2.8587,0;-6.7164,-.1502,0;-12.7927,.3308,0;-1.732,1.0007,0;1.9819,-1.9112,0;-10.2012,1.8422,0;-9.3374,2.346,0;-11.065,1.3384,0;.5806,-2.9291,0;-12.4327,1.6984,0;-11.425,-.0292,0;2.6938,1.3169,0;2.1629,-3.6337,0;-.8675,1.5032,0;-8.4736,2.8498,0;-11.9289,.8346,0;-3.4678,-1.5122,0;-4.7669,-.7635,0;.8677,-.9978,0;-2.1665,-.757,0;-.4327,-.2506,0;-3.4744,1.493,0;-6.7349,3.3549,0;-8.0262,1.0954,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;3.1268,-.5625,0;-4.7456,2.4264,0;-5.2481,3.291,0;-4.5646,3.11,0;-7.2164,-.1531,0;-6.2164,-.1473,0;-6.7135,-.6502,0;-12.5408,-.1011,0;-13.0446,.7627,0;-13.2246,.0789,0;-1.9833,1.433,0;-1.4808,.5684,0;1.5252,-1.7078,0;2.4387,-2.1146,0;-9.9493,1.4103,0;-10.4531,2.2741,0;-9.5893,2.7779,0;-9.0855,1.9141,0;-10.8131,.9065,0;-11.3169,1.7703,0;1.9595,-4.0905,0;

Duplicates DB12491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.sdf

Formula	C₂₉H₃₂O₇S
MW	524.63
InChIKey	BZCALJIHZVNMGJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	6.3944
PSA	107.51
MR	143.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.3734
PM7_Total_Energy_ev	-6237.74919
PM7_Electronic_Energy_ev	-53002.44851
PM7_Dipole_Debye	6.84465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	546.66
PM7_COSMO_Volue_cubic_ang	622.27
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.2977823556265693
OPENEYE_Name	2-[(3~{S})-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrobenzofuran-3-yl]acetic acid
SMILES	c1cc(cc(c1)COc2ccc3c(c2)OCC3CC(=O)O)c4c(cc(cc4C)OCCCS(=O)(=O)C)C
Canonical_SMILES	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
InChI	1/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
AuxInfo	1/1/N:22,23,24,1,27,4,2,5,3,28,29,7,8,6,26,9,25,20,14,15,13,10,21,17,18,12,16,19,11,30,34,31,32,36,35,33,37/E:(1,2)(12,13)(19,20)(30,31)(32,33)/F:22,23,24,1,27,4,2,5,3,28,29,7,8,6,26,9,25,20,14,15,13,10,21,17,18,12,16,19,11,34,30,31,32,36,35,33,37/E:(1,2)(12,13)(19,20)(32,33)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s10;s3;d4s6;d7s11;s8d11;s9d12;s5d9;s7d8;;;s12s20;s14;s15;;s13;s19s21;;s27;s27;d19;;;s16s20;s19;s17s25;s18s28;s24s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:-3.4686,-1.0122,0;-4.3347,-.5122,0;.868,-.4978,0;-2.5996,-.507,0;;-3.4715,.993,0;-6.7341,2.8549,0;-7.595,1.3485,0;.868,1.5138,0;-4.3405,.4878,0;-5.8599,1.3561,0;1.736,-.0012,0;-2.5966,.4981,0;-5.8614,2.3561,0;-6.7223,.8498,0;1.736,1.0058,0;0,1.0058,0;-7.6054,2.3536,0;1.5751,-2.8247,0;3.2858,.5023,0;2.6938,-.3125,0;-4.9969,2.8587,0;-6.7164,-.1502,0;-12.7927,.3308,0;-1.732,1.0007,0;1.9819,-1.9112,0;-10.2012,1.8422,0;-9.3374,2.346,0;-11.065,1.3384,0;.5806,-2.9291,0;-12.4327,1.6984,0;-11.425,-.0292,0;2.6938,1.3169,0;2.1629,-3.6337,0;-.8675,1.5032,0;-8.4736,2.8498,0;-11.9289,.8346,0;-3.4678,-1.5122,0;-4.7669,-.7635,0;.8677,-.9978,0;-2.1665,-.757,0;-.4327,-.2506,0;-3.4744,1.493,0;-6.7349,3.3549,0;-8.0262,1.0954,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;3.1268,-.5625,0;-4.7456,2.4264,0;-5.2481,3.291,0;-4.5646,3.11,0;-7.2164,-.1531,0;-6.2164,-.1473,0;-6.7135,-.6502,0;-12.5408,-.1011,0;-13.0446,.7627,0;-13.2246,.0789,0;-1.9833,1.433,0;-1.4808,.5684,0;1.5252,-1.7078,0;2.4387,-2.1146,0;-9.9493,1.4103,0;-10.4531,2.2741,0;-9.5893,2.7779,0;-9.0855,1.9141,0;-10.8131,.9065,0;-11.3169,1.7703,0;1.9595,-4.0905,0;
Duplicates	DB12491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12491.sdf