CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06228 (5735)

Formula C₁₉H₁₈ClN₃O₅S

MW 435.88

InChIKey KGFYHTZWPPHNLQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.0408

PSA 116.42

MR 114.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.49041

PM7_Total_Energy_ev -5054.37459

PM7_Electronic_Energy_ev -41361.17118

PM7_Dipole_Debye 8.93542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 378.52

PM7_COSMO_Volue_cubic_ang 475.05

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.145125653572865

OPENEYE_Name 5-chloro-~{N}-[[(5~{S})-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl]methyl]thiophene-2-carboxamide

SMILES c1cc(ccc1N2C(=O)COCC2)N3C(=O)OC(C3)CNC(=O)c4ccc(s4)Cl

Canonical_SMILES O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl

InChI 1/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/f/h21H

InChI_3D 1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,15,17,19,16,14,7,8,18,9,10,11,13,12,29,22,20,21,23,25,24,27,26,28/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;s11;;;s15;s16;s18;s7s11s15;s8s12s16;s13s19;d11;d12;d13;s12s18;s14s17;s9s10;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;.9297,-10.8619,0;1.14,-11.8411,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7959,-10.3624,0;2.136,-11.946,0;;.0565,-5.0957,0;1.8979,-9.3676,0;0,1.0052,0;1.735,0,0;1.6783,-5.0956,0;1.735,1.0052,0;1.3679,-6.0462,0;1.1894,-7.7871,0;.8675,-.4975,0;.8675,-4.5079,0;1.0874,-8.7819,0;-.8653,-.5013,0;-.8945,-4.7865,0;2.8104,-8.9585,0;.3676,-6.0508,0;.8675,1.5129,0;2.543,-11.0276,0;2.6367,-12.8117,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;.4727,-10.6589,0;.8058,-12.213,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9282,-4.6625,0;2.135,-5.2992,0;1.9079,1.4744,0;2.2272,.9174,0;1.857,-6.1499,0;1.6868,-7.8381,0;.692,-7.7361,0;.6311,-8.9864,0;

Duplicates DB06228

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.sdf

Formula	C₁₉H₁₈ClN₃O₅S
MW	435.88
InChIKey	KGFYHTZWPPHNLQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.0408
PSA	116.42
MR	114.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.49041
PM7_Total_Energy_ev	-5054.37459
PM7_Electronic_Energy_ev	-41361.17118
PM7_Dipole_Debye	8.93542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	378.52
PM7_COSMO_Volue_cubic_ang	475.05
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.145125653572865
OPENEYE_Name	5-chloro-~{N}-[[(5~{S})-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl]methyl]thiophene-2-carboxamide
SMILES	c1cc(ccc1N2C(=O)COCC2)N3C(=O)OC(C3)CNC(=O)c4ccc(s4)Cl
Canonical_SMILES	O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl
InChI	1/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/f/h21H
InChI_3D	1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,15,17,19,16,14,7,8,18,9,10,11,13,12,29,22,20,21,23,25,24,27,26,28/E:(1,2)(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;s11;;;s15;s16;s18;s7s11s15;s8s12s16;s13s19;d11;d12;d13;s12s18;s14s17;s9s10;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;/rC:1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;.9297,-10.8619,0;1.14,-11.8411,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7959,-10.3624,0;2.136,-11.946,0;;.0565,-5.0957,0;1.8979,-9.3676,0;0,1.0052,0;1.735,0,0;1.6783,-5.0956,0;1.735,1.0052,0;1.3679,-6.0462,0;1.1894,-7.7871,0;.8675,-.4975,0;.8675,-4.5079,0;1.0874,-8.7819,0;-.8653,-.5013,0;-.8945,-4.7865,0;2.8104,-8.9585,0;.3676,-6.0508,0;.8675,1.5129,0;2.543,-11.0276,0;2.6367,-12.8117,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;.4727,-10.6589,0;.8058,-12.213,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9282,-4.6625,0;2.135,-5.2992,0;1.9079,1.4744,0;2.2272,.9174,0;1.857,-6.1499,0;1.6868,-7.8381,0;.692,-7.7361,0;.6311,-8.9864,0;
Duplicates	DB06228
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06228.sdf