CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14801 (12035)

Formula C₁₉H₁₅ClN₂O₄S₂

MW 434.91

InChIKey OQDQIFQRNZIEEJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 5.6295

PSA 125.88

MR 110.355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.87419

PM7_Total_Energy_ev -4709.78041

PM7_Electronic_Energy_ev -36916.61858

PM7_Dipole_Debye 6.30909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.834

PM7_COSMO_Area_square_ang 394.71

PM7_COSMO_Volue_cubic_ang 453.98

PM7_Electron_Affinity_ev 1.834

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 4.099865181426387

OPENEYE_Name 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid

SMILES c1cc(cc2c1ncs2)S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl

Canonical_SMILES OC(=O)CCCc1cc2c(n1S(=O)(=O)c1ccc3c(c1)scn3)ccc(c2)Cl

InChI 1/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)

AuxInfo 1/1/N:19,17,18,4,3,1,2,5,6,7,8,9,14,15,13,10,11,12,16,28,20,21,22,25,23,24,26,27/E:(23,24)(25,26)/F:19,17,18,4,3,1,2,5,6,7,8,9,14,15,13,10,11,12,16,28,20,21,25,22,23,24,26,27/E:(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s6;s1;s2d9;s7d10;s3d7;s4d5;d6;;s15;s16;s17s18;d8s10;s11s15;d16;;;s16;s8s12;s13s21d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s25;/rC:.868,-.4978,0;-1.1679,3.7473,0;;-1.4872,4.701,0;-3.1368,4.1598,0;-3.3298,2.3348,0;.868,1.5138,0;3.2858,.5023,0;-2.8287,3.2084,0;1.736,-.0012,0;-1.8431,3.0019,0;1.736,1.0058,0;0,1.0058,0;-2.4716,4.9073,0;-2.6537,1.5883,0;-3.4736,-2.3268,0;-2.8586,.6095,0;-3.2686,-1.348,0;-3.0636,-.3693,0;2.6938,-.3125,0;-1.735,2.0007,0;-4.4237,-2.6387,0;-1.3649,.6357,0;-.3701,2.3707,0;-2.7284,-2.9937,0;2.6938,1.3169,0;-.8675,1.5032,0;-2.7848,5.8569,0;.8677,-.9978,0;-.6786,3.6448,0;-.4327,-.2506,0;-1.1548,5.0746,0;-3.6261,4.2625,0;-3.8269,2.2811,0;.868,2.0138,0;3.7858,.5023,0;-2.3693,.507,0;-3.348,.712,0;-3.758,-1.2455,0;-2.7792,-1.4505,0;-2.5742,-.4717,0;-3.553,-.2668,0;-2.8309,-3.4831,0;

Duplicates DB14801

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.sdf

Formula	C₁₉H₁₅ClN₂O₄S₂
MW	434.91
InChIKey	OQDQIFQRNZIEEJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	5.6295
PSA	125.88
MR	110.355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.87419
PM7_Total_Energy_ev	-4709.78041
PM7_Electronic_Energy_ev	-36916.61858
PM7_Dipole_Debye	6.30909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.834
PM7_COSMO_Area_square_ang	394.71
PM7_COSMO_Volue_cubic_ang	453.98
PM7_Electron_Affinity_ev	1.834
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	4.099865181426387
OPENEYE_Name	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
SMILES	c1cc(cc2c1ncs2)S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCCc1cc2c(n1S(=O)(=O)c1ccc3c(c1)scn3)ccc(c2)Cl
InChI	1/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
AuxInfo	1/1/N:19,17,18,4,3,1,2,5,6,7,8,9,14,15,13,10,11,12,16,28,20,21,22,25,23,24,26,27/E:(23,24)(25,26)/F:19,17,18,4,3,1,2,5,6,7,8,9,14,15,13,10,11,12,16,28,20,21,25,22,23,24,26,27/E:(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s6;s1;s2d9;s7d10;s3d7;s4d5;d6;;s15;s16;s17s18;d8s10;s11s15;d16;;;s16;s8s12;s13s21d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s25;/rC:.868,-.4978,0;-1.1679,3.7473,0;;-1.4872,4.701,0;-3.1368,4.1598,0;-3.3298,2.3348,0;.868,1.5138,0;3.2858,.5023,0;-2.8287,3.2084,0;1.736,-.0012,0;-1.8431,3.0019,0;1.736,1.0058,0;0,1.0058,0;-2.4716,4.9073,0;-2.6537,1.5883,0;-3.4736,-2.3268,0;-2.8586,.6095,0;-3.2686,-1.348,0;-3.0636,-.3693,0;2.6938,-.3125,0;-1.735,2.0007,0;-4.4237,-2.6387,0;-1.3649,.6357,0;-.3701,2.3707,0;-2.7284,-2.9937,0;2.6938,1.3169,0;-.8675,1.5032,0;-2.7848,5.8569,0;.8677,-.9978,0;-.6786,3.6448,0;-.4327,-.2506,0;-1.1548,5.0746,0;-3.6261,4.2625,0;-3.8269,2.2811,0;.868,2.0138,0;3.7858,.5023,0;-2.3693,.507,0;-3.348,.712,0;-3.758,-1.2455,0;-2.7792,-1.4505,0;-2.5742,-.4717,0;-3.553,-.2668,0;-2.8309,-3.4831,0;
Duplicates	DB14801
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14801.sdf