CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05407 (5419)

Formula C₂₀H₂₁N₃O₅S₂

MW 447.52

InChIKey IAYNHDZSSDUYHY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.4522

PSA 154.99

MR 115.766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.3402

PM7_Total_Energy_ev -5126.46634

PM7_Electronic_Energy_ev -45269.55219

PM7_Dipole_Debye 10.3283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 391.56

PM7_COSMO_Volue_cubic_ang 496.97

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 4.011431361382822

OPENEYE_Name ~{N}-(2-acetyl-4,6-dimethyl-phenyl)-3-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]thiophene-2-carboxamide

SMILES c1csc(c1S(=O)(=O)Nc2c(c(no2)C)C)C(=O)Nc3c(cc(cc3C)C)C(=O)C

Canonical_SMILES Cc1cc(C)c(c(c1)C(=O)C)NC(=O)c1sccc1S(=O)(=O)Nc1onc(c1C)C

InChI 1/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)/f/h21H

InChI_3D 1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)

AuxInfo 1/1/N:16,17,18,19,20,1,4,3,2,6,7,8,12,14,5,10,9,11,15,13,22,21,23,24,25,26,27,28,29,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2d3;s3;;s5d7;s1;d10;s8;d8;s5;s11;s6;s7;s8;s12;s14;d12;s9s15;s13;d14;d15;;;s13s21;s4s11;s10s23d26d27;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-1.0036,3.9603,0;-7.3633,.8644,0;-6.4949,-.6377,0;-1.5051,4.8253,0;-6.4931,1.3675,0;-7.3598,-.1357,0;-5.6247,-.1345,0;;-5.6194,.8706,0;-1.6743,3.2165,0;-2.59,3.6224,0;1.0015,0,0;-.3065,.9518,0;-6.4967,2.3675,0;-4.105,2.7465,0;-8.2255,-.6362,0;-4.7598,-.6366,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.3645,2.8644,0;1.3133,.9518,0;-4.1044,1.7465,0;-1.2577,1.2604,0;-5.6324,2.8706,0;-4.9713,3.246,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-2.4845,4.6215,0;-1.466,2.2385,0;-.5063,3.9083,0;-7.7969,1.1135,0;-6.4953,-1.1377,0;-1.3012,5.2819,0;-7.9753,-1.069,0;-8.4758,-.2033,0;-8.6584,-.8864,0;-4.5088,-.2041,0;-5.0109,-1.069,0;-4.3274,-.8876,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-7.6129,2.4305,0;-7.116,3.2983,0;-7.7984,3.1129,0;-3.6712,1.4968,0;-1.6291,.9257,0;

Duplicates DB05407

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.sdf

Formula	C₂₀H₂₁N₃O₅S₂
MW	447.52
InChIKey	IAYNHDZSSDUYHY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.4522
PSA	154.99
MR	115.766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.3402
PM7_Total_Energy_ev	-5126.46634
PM7_Electronic_Energy_ev	-45269.55219
PM7_Dipole_Debye	10.3283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	391.56
PM7_COSMO_Volue_cubic_ang	496.97
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	4.011431361382822
OPENEYE_Name	~{N}-(2-acetyl-4,6-dimethyl-phenyl)-3-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
SMILES	c1csc(c1S(=O)(=O)Nc2c(c(no2)C)C)C(=O)Nc3c(cc(cc3C)C)C(=O)C
Canonical_SMILES	Cc1cc(C)c(c(c1)C(=O)C)NC(=O)c1sccc1S(=O)(=O)Nc1onc(c1C)C
InChI	1/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)/f/h21H
InChI_3D	1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
AuxInfo	1/1/N:16,17,18,19,20,1,4,3,2,6,7,8,12,14,5,10,9,11,15,13,22,21,23,24,25,26,27,28,29,30/E:(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2d3;s3;;s5d7;s1;d10;s8;d8;s5;s11;s6;s7;s8;s12;s14;d12;s9s15;s13;d14;d15;;;s13s21;s4s11;s10s23d26d27;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-1.0036,3.9603,0;-7.3633,.8644,0;-6.4949,-.6377,0;-1.5051,4.8253,0;-6.4931,1.3675,0;-7.3598,-.1357,0;-5.6247,-.1345,0;;-5.6194,.8706,0;-1.6743,3.2165,0;-2.59,3.6224,0;1.0015,0,0;-.3065,.9518,0;-6.4967,2.3675,0;-4.105,2.7465,0;-8.2255,-.6362,0;-4.7598,-.6366,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.3645,2.8644,0;1.3133,.9518,0;-4.1044,1.7465,0;-1.2577,1.2604,0;-5.6324,2.8706,0;-4.9713,3.246,0;-2.4441,2.0302,0;-.4879,2.4468,0;.5008,1.5426,0;-2.4845,4.6215,0;-1.466,2.2385,0;-.5063,3.9083,0;-7.7969,1.1135,0;-6.4953,-1.1377,0;-1.3012,5.2819,0;-7.9753,-1.069,0;-8.4758,-.2033,0;-8.6584,-.8864,0;-4.5088,-.2041,0;-5.0109,-1.069,0;-4.3274,-.8876,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-7.6129,2.4305,0;-7.116,3.2983,0;-7.7984,3.1129,0;-3.6712,1.4968,0;-1.6291,.9257,0;
Duplicates	DB05407
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05407.sdf