CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07680 (7160)

Formula C₂₀H₁₅ClNO₄PS

MW 431.83

InChIKey HUJXISJLAPAFBO-QEEWTRONNA-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.6384

PSA 124.68

MR 114.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.40313

PM7_Total_Energy_ev -4647.6425

PM7_Electronic_Energy_ev -35327.23974

PM7_Dipole_Debye 2.59692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 398.94

PM7_COSMO_Volue_cubic_ang 457.82

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.1857845172920283

OPENEYE_Name [(1~{S})-1-(5-chlorobenzothiophen-3-yl)-2-(2-naphthylamino)-2-oxo-ethyl]phosphonic acid

SMILES c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)Cl)P(=O)(O)O

Canonical_SMILES Clc1ccc2c(c1)c(cs2)[C@H](P(=O)(O)O)C(=O)Nc1ccc2c(c1)cccc2

InChI 1/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/f/h22,24-25H

InChI_3D 1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,18,16,14,15,17,20,19,28,21,22,23,24,25,26,27/E:(24,25,26)/F:1,2,3,4,5,8,6,7,9,10,11,12,13,18,16,14,15,17,20,19,28,21,22,24,25,23,26,27/E:(24,25)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOOPSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;s10;d11s14;s6d9;s7d14;s8d10;;s15s19;s16s19;d19;;;;s20d23s24s25;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s25;/rC:8.9526,-.1205,0;8.205,.5523,0;8.742,-1.0986,0;7.247,.2469,0;7.5815,-2.3897,0;6.6264,-2.7018,0;.868,1.5138,0;0,1.0058,0;6.0883,-1.0422,0;.868,-.4978,0;3.2858,.5023,0;7.7905,-1.4117,0;7.0439,-.738,0;1.736,-.0012,0;2.6938,-.3125,0;5.8798,-2.0281,0;1.736,1.0058,0;;4.1856,-1.6679,0;3.2345,-1.9769,0;4.9287,-2.3371,0;4.3935,-.6898,0;4.4945,-2.619,0;2.5924,-3.2369,0;3.8524,-3.879,0;3.5435,-2.9279,0;2.6938,1.3169,0;-.8653,-.5013,0;9.4283,.0334,0;8.3103,1.041,0;9.1137,-1.433,0;6.8754,.5813,0;7.9532,-2.7241,0;6.5226,-3.191,0;.868,2.0138,0;-.4337,1.2545,0;5.7176,-.7068,0;.8677,-.9978,0;3.7858,.5023,0;2.759,-2.1314,0;4.8247,-2.8261,0;2.4884,-3.726,0;4.3415,-3.983,0;

Duplicates DB07680

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.sdf

Formula	C₂₀H₁₅ClNO₄PS
MW	431.83
InChIKey	HUJXISJLAPAFBO-QEEWTRONNA-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.6384
PSA	124.68
MR	114.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.40313
PM7_Total_Energy_ev	-4647.6425
PM7_Electronic_Energy_ev	-35327.23974
PM7_Dipole_Debye	2.59692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	398.94
PM7_COSMO_Volue_cubic_ang	457.82
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.1857845172920283
OPENEYE_Name	[(1~{S})-1-(5-chlorobenzothiophen-3-yl)-2-(2-naphthylamino)-2-oxo-ethyl]phosphonic acid
SMILES	c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)Cl)P(=O)(O)O
Canonical_SMILES	Clc1ccc2c(c1)c(cs2)[C@H](P(=O)(O)O)C(=O)Nc1ccc2c(c1)cccc2
InChI	1/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/f/h22,24-25H
InChI_3D	1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,18,16,14,15,17,20,19,28,21,22,23,24,25,26,27/E:(24,25,26)/F:1,2,3,4,5,8,6,7,9,10,11,12,13,18,16,14,15,17,20,19,28,21,22,24,25,23,26,27/E:(24,25)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOOPSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;s10;d11s14;s6d9;s7d14;s8d10;;s15s19;s16s19;d19;;;;s20d23s24s25;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s25;/rC:8.9526,-.1205,0;8.205,.5523,0;8.742,-1.0986,0;7.247,.2469,0;7.5815,-2.3897,0;6.6264,-2.7018,0;.868,1.5138,0;0,1.0058,0;6.0883,-1.0422,0;.868,-.4978,0;3.2858,.5023,0;7.7905,-1.4117,0;7.0439,-.738,0;1.736,-.0012,0;2.6938,-.3125,0;5.8798,-2.0281,0;1.736,1.0058,0;;4.1856,-1.6679,0;3.2345,-1.9769,0;4.9287,-2.3371,0;4.3935,-.6898,0;4.4945,-2.619,0;2.5924,-3.2369,0;3.8524,-3.879,0;3.5435,-2.9279,0;2.6938,1.3169,0;-.8653,-.5013,0;9.4283,.0334,0;8.3103,1.041,0;9.1137,-1.433,0;6.8754,.5813,0;7.9532,-2.7241,0;6.5226,-3.191,0;.868,2.0138,0;-.4337,1.2545,0;5.7176,-.7068,0;.8677,-.9978,0;3.7858,.5023,0;2.759,-2.1314,0;4.8247,-2.8261,0;2.4884,-3.726,0;4.3415,-3.983,0;
Duplicates	DB07680
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07680.sdf