CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17059 (13314)

Formula C₃₃H₃₅NO₆S

MW 573.7

InChIKey PQAPVTKIEGUPRN-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.68

logP 8.054

PSA 132.31

MR 161.966

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.6707

PM7_Total_Energy_ev -6660.35575

PM7_Electronic_Energy_ev -64164.92078

PM7_Dipole_Debye 8.42124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 561.05

PM7_COSMO_Volue_cubic_ang 677.92

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.1733739955495115

OPENEYE_Name ~{N}-[4-(2-~{tert}-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide

SMILES c1ccc(c(c1)Cc2cc(c(c(c2O)O)O)C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)C(C)C

Canonical_SMILES O=C(c1cc(Cc2ccccc2C(C)C)c(c(c1O)O)O)Nc1ccc(cc1)S(=O)(=O)c1ccccc1C(C)(C)C

InChI 1/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)/f/h34H

InChI_3D 1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)

AuxInfo 1/1/N:26,27,28,29,30,1,2,3,4,5,6,7,10,8,9,11,12,31,13,32,15,18,19,23,16,14,17,24,21,20,22,25,33,34,39,38,40,35,36,37,41/E:(1,2)(3,4,5)(14,15)(16,17)(39,40)/F:m/E:m/CRV:41.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;s9;;d13;d5;d6s15;d7;s13;s8d9;s14;d18;d20s21;s11d12;d10s17;s14;;;;;;s15s18;s16s26s27;s17s28s29s30;s19s25;d25;;;s20;s21;s22;s23s24d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s38;s39;s40;/rC:;-.8675,.4975,0;2.6067,13.2697,0;3.4741,12.7721,0;.8675,.4975,0;-.8675,1.5027,0;1.7391,12.7722,0;1.7389,6.9964,0;3.4739,6.9963,0;3.4741,11.7669,0;1.7389,8.0016,0;3.4739,8.0015,0;2.6069,3.4976,0;3.4722,3.9988,0;.8675,1.5027,0;0,2.0104,0;1.7391,11.767,0;2.6025,2.4976,0;2.6063,6.4989,0;4.342,3.4949,0;3.4723,1.9937,0;4.3464,2.4898,0;2.6064,8.5093,0;2.6066,11.2593,0;3.4723,4.9988,0;-1,3.7604,0;0,4.7604,0;.3742,12.1371,0;1.369,10.4021,0;.0041,10.7722,0;1.735,2.0001,0;0,3.7604,0;.8716,11.2696,0;2.6063,5.4989,0;4.3383,5.4988,0;1.6065,9.5093,0;3.6065,9.5092,0;5.2073,3.9962,0;3.4678,.9937,0;5.2117,1.9885,0;2.6065,9.5093,0;0,-.5,0;-1.3001,.2469,0;2.6067,13.7697,0;3.9068,13.0227,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3065,13.0229,0;1.3062,6.7458,0;3.9065,6.7457,0;3.9078,11.5182,0;1.3052,8.2504,0;3.9077,8.2502,0;2.1743,3.7483,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;0,5.2604,0;.8079,12.3858,0;-.0596,11.8884,0;.1255,12.5709,0;.9352,10.1534,0;1.8027,10.6508,0;1.6177,9.9683,0;-.2446,11.206,0;.2528,10.3385,0;-.4297,10.5235,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.7604,0;2.1733,5.2489,0;5.2066,4.4962,0;3.8997,.7418,0;5.6451,2.2379,0;

Duplicates DB17059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.sdf

Formula	C₃₃H₃₅NO₆S
MW	573.7
InChIKey	PQAPVTKIEGUPRN-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.68
logP	8.054
PSA	132.31
MR	161.966
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.6707
PM7_Total_Energy_ev	-6660.35575
PM7_Electronic_Energy_ev	-64164.92078
PM7_Dipole_Debye	8.42124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	561.05
PM7_COSMO_Volue_cubic_ang	677.92
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.1733739955495115
OPENEYE_Name	~{N}-[4-(2-~{tert}-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide
SMILES	c1ccc(c(c1)Cc2cc(c(c(c2O)O)O)C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)C(C)C
Canonical_SMILES	O=C(c1cc(Cc2ccccc2C(C)C)c(c(c1O)O)O)Nc1ccc(cc1)S(=O)(=O)c1ccccc1C(C)(C)C
InChI	1/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)/f/h34H
InChI_3D	1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
AuxInfo	1/1/N:26,27,28,29,30,1,2,3,4,5,6,7,10,8,9,11,12,31,13,32,15,18,19,23,16,14,17,24,21,20,22,25,33,34,39,38,40,35,36,37,41/E:(1,2)(3,4,5)(14,15)(16,17)(39,40)/F:m/E:m/CRV:41.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;s9;;d13;d5;d6s15;d7;s13;s8d9;s14;d18;d20s21;s11d12;d10s17;s14;;;;;;s15s18;s16s26s27;s17s28s29s30;s19s25;d25;;;s20;s21;s22;s23s24d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s38;s39;s40;/rC:;-.8675,.4975,0;2.6067,13.2697,0;3.4741,12.7721,0;.8675,.4975,0;-.8675,1.5027,0;1.7391,12.7722,0;1.7389,6.9964,0;3.4739,6.9963,0;3.4741,11.7669,0;1.7389,8.0016,0;3.4739,8.0015,0;2.6069,3.4976,0;3.4722,3.9988,0;.8675,1.5027,0;0,2.0104,0;1.7391,11.767,0;2.6025,2.4976,0;2.6063,6.4989,0;4.342,3.4949,0;3.4723,1.9937,0;4.3464,2.4898,0;2.6064,8.5093,0;2.6066,11.2593,0;3.4723,4.9988,0;-1,3.7604,0;0,4.7604,0;.3742,12.1371,0;1.369,10.4021,0;.0041,10.7722,0;1.735,2.0001,0;0,3.7604,0;.8716,11.2696,0;2.6063,5.4989,0;4.3383,5.4988,0;1.6065,9.5093,0;3.6065,9.5092,0;5.2073,3.9962,0;3.4678,.9937,0;5.2117,1.9885,0;2.6065,9.5093,0;0,-.5,0;-1.3001,.2469,0;2.6067,13.7697,0;3.9068,13.0227,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3065,13.0229,0;1.3062,6.7458,0;3.9065,6.7457,0;3.9078,11.5182,0;1.3052,8.2504,0;3.9077,8.2502,0;2.1743,3.7483,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;0,5.2604,0;.8079,12.3858,0;-.0596,11.8884,0;.1255,12.5709,0;.9352,10.1534,0;1.8027,10.6508,0;1.6177,9.9683,0;-.2446,11.206,0;.2528,10.3385,0;-.4297,10.5235,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.7604,0;2.1733,5.2489,0;5.2066,4.4962,0;3.8997,.7418,0;5.6451,2.2379,0;
Duplicates	DB17059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17059.sdf