CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07724 (7198)

Formula C₁₉H₁₉NO₆S

MW 389.42

InChIKey YMPALHOKRBVHOJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 1.96

logP 3.9935

PSA 103.21

MR 100.344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.87735

PM7_Total_Energy_ev -4724.17766

PM7_Electronic_Energy_ev -37535.61234

PM7_Dipole_Debye 4.2597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 367.44

PM7_COSMO_Volue_cubic_ang 443.77

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.475319716910852

OPENEYE_Name 3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid

SMILES c1cc(cc2c1n(cc2CCC(=O)O)S(=O)(=O)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O

InChI 1/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,21,24,22,23,25,26,27/E:(4,5)(7,8)(21,22)(23,24)/F:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,24,21,22,23,25,26,27/E:(4,5)(7,8)(23,24)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s3d4;s2d7;s5d6;;;;s10;s15s18;s8s11;d15;;;s15;s12s16;s13s17;s14s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;/rC:.868,1.5138,0;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;;3.3118,3.219,0;3.6207,-3.1657,0;5.2202,6.29,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;4.5988,-3.3737,0;4.242,6.0821,0;-.8653,-.5013,0;3.0028,2.268,0;.868,2.0138,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7533,-3.8492,0;

Duplicates DB07724

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.sdf

Formula	C₁₉H₁₉NO₆S
MW	389.42
InChIKey	YMPALHOKRBVHOJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	1.96
logP	3.9935
PSA	103.21
MR	100.344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.87735
PM7_Total_Energy_ev	-4724.17766
PM7_Electronic_Energy_ev	-37535.61234
PM7_Dipole_Debye	4.2597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	367.44
PM7_COSMO_Volue_cubic_ang	443.77
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.475319716910852
OPENEYE_Name	3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid
SMILES	c1cc(cc2c1n(cc2CCC(=O)O)S(=O)(=O)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O
InChI	1/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,21,24,22,23,25,26,27/E:(4,5)(7,8)(21,22)(23,24)/F:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,24,21,22,23,25,26,27/E:(4,5)(7,8)(23,24)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s3d4;s2d7;s5d6;;;;s10;s15s18;s8s11;d15;;;s15;s12s16;s13s17;s14s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;/rC:.868,1.5138,0;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;;3.3118,3.219,0;3.6207,-3.1657,0;5.2202,6.29,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;4.5988,-3.3737,0;4.242,6.0821,0;-.8653,-.5013,0;3.0028,2.268,0;.868,2.0138,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7533,-3.8492,0;
Duplicates	DB07724
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07724.sdf