CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06521 (5898)

Formula C₃₁H₂₇BrO₃S

MW 559.52

InChIKey FONCZICQWCUXEB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.6

logP 8.7923

PSA 74.77

MR 154.696

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.24232

PM7_Total_Energy_ev -5456.97996

PM7_Electronic_Energy_ev -52811.97618

PM7_Dipole_Debye 3.40703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 487.54

PM7_COSMO_Volue_cubic_ang 614.85

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 3.159923457159976

OPENEYE_Name (2~{R})-2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)-2,6-dimethyl-phenoxy]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)Oc2c(cc(cc2C)c3c4ccccc4c(c5c3c(c(s5)C)C)Br)C

Canonical_SMILES OC(=O)[C@H](Oc1c(C)cc(cc1C)c1c2ccccc2c(c2c1c(C)c(s2)C)Br)Cc1ccccc1

InChI 1/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/f/h33H

InChI_3D 1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1

AuxInfo 1/1/N:26,27,28,29,1,4,5,2,3,8,9,6,7,10,11,30,18,19,20,24,17,15,12,13,31,14,16,23,21,22,25,36,32,33,34,35/E:(1,2)(6,7)(10,11)(14,15)(17,18)(33,34)/F:26,27,28,29,1,4,5,2,3,8,9,6,7,10,11,30,18,19,20,24,17,15,12,13,31,14,16,23,21,22,25,36,33,32,34,35/E:(1,2)(6,7)(10,11)(14,15)(17,18)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;;d10s11;s12d14s15;d8s9;s10;d11;s14;d18s19;s14;s13d22;d20;;s18;s19;s20;s24;s17;s25s30;d25;s25;s21s31;s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s33;/rC:-1.7803,-7.7464,0;;.0051,1.0096,0;-1.7766,-6.7464,0;-.9191,-8.2547,0;.8671,-.5065,0;.8772,1.5129,0;-.9027,-6.2496,0;-.0453,-7.7579,0;1.7296,-2.0016,0;3.4646,-2.0131,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;2.6004,-1.5099,0;2.6071,-.5099,0;-.0326,-6.7529,0;1.7229,-3.0068,0;3.4579,-3.0183,0;4.4389,-.3208,0;2.587,-3.5202,0;3.4876,.9907,0;2.6189,1.5014,0;5.0282,.4889,0;2.2003,-6.6338,0;.8522,-3.4984,0;4.3221,-3.5215,0;4.9784,-1.9856,0;6.0282,.4882,0;.8367,-6.2586,0;1.706,-5.7644,0;1.6945,-7.4964,0;3.2002,-6.6404,0;2.5754,-5.2702,0;4.4402,1.2993,0;2.6233,2.5014,0;-2.215,-7.9935,0;-.4343,-.2478,0;-.4273,1.2607,0;-2.2083,-6.4942,0;-.9232,-8.7547,0;.8649,-1.0065,0;.879,2.0129,0;-.9009,-5.7496,0;.3853,-8.0121,0;1.2987,-1.7481,0;3.8989,-1.7654,0;.6063,-3.063,0;1.098,-3.9338,0;.4168,-3.7442,0;4.5737,-3.0895,0;4.0705,-3.9536,0;4.7542,-3.7731,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;6.0286,.9882,0;6.0278,-.0118,0;6.5282,.4878,0;.5896,-5.824,0;1.0838,-6.6933,0;1.4589,-5.3297,0;3.4531,-6.2091,0;

Duplicates DB06521

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.sdf

Formula	C₃₁H₂₇BrO₃S
MW	559.52
InChIKey	FONCZICQWCUXEB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.6
logP	8.7923
PSA	74.77
MR	154.696
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.24232
PM7_Total_Energy_ev	-5456.97996
PM7_Electronic_Energy_ev	-52811.97618
PM7_Dipole_Debye	3.40703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	487.54
PM7_COSMO_Volue_cubic_ang	614.85
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	3.159923457159976
OPENEYE_Name	(2~{R})-2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)-2,6-dimethyl-phenoxy]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)Oc2c(cc(cc2C)c3c4ccccc4c(c5c3c(c(s5)C)C)Br)C
Canonical_SMILES	OC(=O)[C@H](Oc1c(C)cc(cc1C)c1c2ccccc2c(c2c1c(C)c(s2)C)Br)Cc1ccccc1
InChI	1/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/f/h33H
InChI_3D	1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1
AuxInfo	1/1/N:26,27,28,29,1,4,5,2,3,8,9,6,7,10,11,30,18,19,20,24,17,15,12,13,31,14,16,23,21,22,25,36,32,33,34,35/E:(1,2)(6,7)(10,11)(14,15)(17,18)(33,34)/F:26,27,28,29,1,4,5,2,3,8,9,6,7,10,11,30,18,19,20,24,17,15,12,13,31,14,16,23,21,22,25,36,33,32,34,35/E:(1,2)(6,7)(10,11)(14,15)(17,18)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d7s12;;d10s11;s12d14s15;d8s9;s10;d11;s14;d18s19;s14;s13d22;d20;;s18;s19;s20;s24;s17;s25s30;d25;s25;s21s31;s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s33;/rC:-1.7803,-7.7464,0;;.0051,1.0096,0;-1.7766,-6.7464,0;-.9191,-8.2547,0;.8671,-.5065,0;.8772,1.5129,0;-.9027,-6.2496,0;-.0453,-7.7579,0;1.7296,-2.0016,0;3.4646,-2.0131,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;2.6004,-1.5099,0;2.6071,-.5099,0;-.0326,-6.7529,0;1.7229,-3.0068,0;3.4579,-3.0183,0;4.4389,-.3208,0;2.587,-3.5202,0;3.4876,.9907,0;2.6189,1.5014,0;5.0282,.4889,0;2.2003,-6.6338,0;.8522,-3.4984,0;4.3221,-3.5215,0;4.9784,-1.9856,0;6.0282,.4882,0;.8367,-6.2586,0;1.706,-5.7644,0;1.6945,-7.4964,0;3.2002,-6.6404,0;2.5754,-5.2702,0;4.4402,1.2993,0;2.6233,2.5014,0;-2.215,-7.9935,0;-.4343,-.2478,0;-.4273,1.2607,0;-2.2083,-6.4942,0;-.9232,-8.7547,0;.8649,-1.0065,0;.879,2.0129,0;-.9009,-5.7496,0;.3853,-8.0121,0;1.2987,-1.7481,0;3.8989,-1.7654,0;.6063,-3.063,0;1.098,-3.9338,0;.4168,-3.7442,0;4.5737,-3.0895,0;4.0705,-3.9536,0;4.7542,-3.7731,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;6.0286,.9882,0;6.0278,-.0118,0;6.5282,.4878,0;.5896,-5.824,0;1.0838,-6.6933,0;1.4589,-5.3297,0;3.4531,-6.2091,0;
Duplicates	DB06521
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06521.sdf