CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06737_s0 (6064)

Formula C₁₇H₁₄O₃S

MW 298.36

InChIKey MUXFZBHBYYYLTH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.7647

PSA 79.67

MR 81.5983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.27359

PM7_Total_Energy_ev -3339.93527

PM7_Electronic_Energy_ev -23114.95864

PM7_Dipole_Debye 3.40244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 300.97

PM7_COSMO_Volue_cubic_ang 341.07

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.881212547051443

OPENEYE_Name (2~{R})-2-(6-oxo-5~{H}-benzo[b][1]benzothiepin-3-yl)propanoic acid

SMILES c1ccc2c(c1)C(=O)Cc3cc(ccc3S2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](c1ccc2c(c1)CC(=O)c1c(S2)cccc1)C

InChI 1/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1

AuxInfo 1/1/N:16,1,2,3,5,4,6,7,15,17,10,9,8,13,12,11,14,18,19,20,21/E:(19,20)/F:16,1,2,3,5,4,6,7,15,17,10,9,8,13,12,11,14,18,20,19,21/rA:35cCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;;s9s13;;s10s14s16;d13;d14;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s20;/rC:;.2313,-.9837,0;.7377,.6898,0;5.451,-.9405,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;8.2785,.8868,0;3.3333,1.1944,0;7.6336,-.3719,0;7.3267,.5799,0;1.8935,2.0931,0;8.4886,1.8645,0;9.0201,.216,0;2.8446,-1.0154,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.8217,-1.276,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.0185,1.2086,0;3.2216,1.6818,0;3.7837,1.4116,0;8.1095,-.2184,0;7.1578,-.5253,0;7.7871,-.8477,0;7.1733,1.0557,0;9.496,.3694,0;

Duplicates DB06737_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.sdf

Formula	C₁₇H₁₄O₃S
MW	298.36
InChIKey	MUXFZBHBYYYLTH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.7647
PSA	79.67
MR	81.5983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.27359
PM7_Total_Energy_ev	-3339.93527
PM7_Electronic_Energy_ev	-23114.95864
PM7_Dipole_Debye	3.40244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	300.97
PM7_COSMO_Volue_cubic_ang	341.07
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.881212547051443
OPENEYE_Name	(2~{R})-2-(6-oxo-5~{H}-benzo[b][1]benzothiepin-3-yl)propanoic acid
SMILES	c1ccc2c(c1)C(=O)Cc3cc(ccc3S2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1ccc2c(c1)CC(=O)c1c(S2)cccc1)C
InChI	1/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1
AuxInfo	1/1/N:16,1,2,3,5,4,6,7,15,17,10,9,8,13,12,11,14,18,19,20,21/E:(19,20)/F:16,1,2,3,5,4,6,7,15,17,10,9,8,13,12,11,14,18,20,19,21/rA:35cCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;;s9s13;;s10s14s16;d13;d14;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s20;/rC:;.2313,-.9837,0;.7377,.6898,0;5.451,-.9405,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;8.2785,.8868,0;3.3333,1.1944,0;7.6336,-.3719,0;7.3267,.5799,0;1.8935,2.0931,0;8.4886,1.8645,0;9.0201,.216,0;2.8446,-1.0154,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.8217,-1.276,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.0185,1.2086,0;3.2216,1.6818,0;3.7837,1.4116,0;8.1095,-.2184,0;7.1578,-.5253,0;7.7871,-.8477,0;7.1733,1.0557,0;9.496,.3694,0;
Duplicates	DB06737_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06737_s0.sdf