CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12203 (9947)

Formula C₁₉H₂₆N₄O₄S

MW 406.5

InChIKey XNBRWUQWSKXMPW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.5961

PSA 115.4

MR 116.472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.40553

PM7_Total_Energy_ev -4786.69253

PM7_Electronic_Energy_ev -39774.41344

PM7_Dipole_Debye 5.49301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.978

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 401.23

PM7_COSMO_Volue_cubic_ang 469.36

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 7.978

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 2.699470678581402

OPENEYE_Name 4-hydroxy-~{N}-(4-methoxy-7-morpholino-1,3-benzothiazol-2-yl)-4-methyl-piperidine-1-carboxamide

SMILES c1cc(c2c(c1N3CCOCC3)sc(n2)NC(=O)N4CCC(CC4)(C)O)OC

Canonical_SMILES COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1

InChI 1/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)/f/h21H

InChI_3D 1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)

AuxInfo 1/1/N:18,19,1,2,9,10,11,12,13,14,15,16,4,5,3,6,7,8,17,20,23,21,22,24,26,27,25,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s10;;;s13;s14;s9s10;s17;;s3d7;s4s13s14;s8s11s12;s7s8;d8;s15s16;s17;s5s19;s6s7;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s23;s26;/rC:0,1.0058,0;;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.5359,-.3636,0;3.5282,-2.1062,0;5.0308,-2.9736,0;4.0308,-1.2356,0;5.5334,-2.1031,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;4.0308,-2.9708,0;4.3331,-4.6945,0;.0012,-1.9973,0;2.6938,-.3125,0;.868,2.5138,0;5.0359,-1.2296,0;5.0358,.5024,0;6.5359,-.3635,0;.868,4.5242,0;2.387,-3.571,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;3.1458,-2.4284,0;3.1449,-1.7852,0;5.5005,-3.145,0;4.9431,-3.4658,0;3.5606,-1.0656,0;4.1156,-.7429,0;5.9176,-1.7831,0;5.9158,-2.4252,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;4.8256,-4.6081,0;3.8406,-4.7808,0;4.4195,-5.1869,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;5.2858,.9354,0;2.3006,-4.0635,0;

Duplicates DB12203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.sdf

Formula	C₁₉H₂₆N₄O₄S
MW	406.5
InChIKey	XNBRWUQWSKXMPW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.5961
PSA	115.4
MR	116.472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.40553
PM7_Total_Energy_ev	-4786.69253
PM7_Electronic_Energy_ev	-39774.41344
PM7_Dipole_Debye	5.49301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.978
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	401.23
PM7_COSMO_Volue_cubic_ang	469.36
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	7.978
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	2.699470678581402
OPENEYE_Name	4-hydroxy-~{N}-(4-methoxy-7-morpholino-1,3-benzothiazol-2-yl)-4-methyl-piperidine-1-carboxamide
SMILES	c1cc(c2c(c1N3CCOCC3)sc(n2)NC(=O)N4CCC(CC4)(C)O)OC
Canonical_SMILES	COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1
InChI	1/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)/f/h21H
InChI_3D	1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
AuxInfo	1/1/N:18,19,1,2,9,10,11,12,13,14,15,16,4,5,3,6,7,8,17,20,23,21,22,24,26,27,25,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s9;s10;;;s13;s14;s9s10;s17;;s3d7;s4s13s14;s8s11s12;s7s8;d8;s15s16;s17;s5s19;s6s7;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s23;s26;/rC:0,1.0058,0;;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.5359,-.3636,0;3.5282,-2.1062,0;5.0308,-2.9736,0;4.0308,-1.2356,0;5.5334,-2.1031,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;4.0308,-2.9708,0;4.3331,-4.6945,0;.0012,-1.9973,0;2.6938,-.3125,0;.868,2.5138,0;5.0359,-1.2296,0;5.0358,.5024,0;6.5359,-.3635,0;.868,4.5242,0;2.387,-3.571,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;3.1458,-2.4284,0;3.1449,-1.7852,0;5.5005,-3.145,0;4.9431,-3.4658,0;3.5606,-1.0656,0;4.1156,-.7429,0;5.9176,-1.7831,0;5.9158,-2.4252,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;4.8256,-4.6081,0;3.8406,-4.7808,0;4.4195,-5.1869,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;5.2858,.9354,0;2.3006,-4.0635,0;
Duplicates	DB12203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12203.sdf