CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01877 (2113)

Formula C₁₃H₁₉N₃O₆S

MW 345.37

InChIKey OJLWCTMBGWSVFC-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 1.2837

PSA 125.58

MR 82.3779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.3704

PM7_Total_Energy_ev -4357.19884

PM7_Electronic_Energy_ev -32205.38714

PM7_Dipole_Debye 7.72556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 331.28

PM7_COSMO_Volue_cubic_ang 380.88

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.848183199575121

OPENEYE_Name (1~{S},2~{R},4~{S})-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N2CC(CC2C(=O)NO)NOC

Canonical_SMILES CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO

InChI 1/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/f/h14H

InChI_3D 1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,8,9,11,5,6,10,7,15,16,14,17,20,18,19,21,22,23/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:23.6/rA:42cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s8s9;;;s9s10;s7;s11;d7;;;s15;s5s12;s13s16;s6s14d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s20;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3736,7.0517,0;2.3498,-2.0602,0;.5008,1.5426,0;-2.7143,.8292,0;2.7127,-.3666,0;-2.0108,-.7535,0;1.4993,2.5441,0;-.5007,2.5411,0;-3.6281,.4231,0;.4931,6.553,0;3.0202,-1.3182,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.623,6.6183,0;-.1243,7.4851,0;-.807,7.301,0;2.7209,-2.3954,0;1.9788,-1.7251,0;2.0147,-2.4313,0;-2.6617,1.3265,0;3.0478,.0044,0;-4.0324,.7172,0;

Duplicates DB01877

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.sdf

Formula	C₁₃H₁₉N₃O₆S
MW	345.37
InChIKey	OJLWCTMBGWSVFC-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	1.2837
PSA	125.58
MR	82.3779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.3704
PM7_Total_Energy_ev	-4357.19884
PM7_Electronic_Energy_ev	-32205.38714
PM7_Dipole_Debye	7.72556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	331.28
PM7_COSMO_Volue_cubic_ang	380.88
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.848183199575121
OPENEYE_Name	(1~{S},2~{R},4~{S})-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N2CC(CC2C(=O)NO)NOC
Canonical_SMILES	CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO
InChI	1/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/f/h14H
InChI_3D	1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,8,9,11,5,6,10,7,15,16,14,17,20,18,19,21,22,23/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:23.6/rA:42cCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s8s9;;;s9s10;s7;s11;d7;;;s15;s5s12;s13s16;s6s14d18d19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s20;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3736,7.0517,0;2.3498,-2.0602,0;.5008,1.5426,0;-2.7143,.8292,0;2.7127,-.3666,0;-2.0108,-.7535,0;1.4993,2.5441,0;-.5007,2.5411,0;-3.6281,.4231,0;.4931,6.553,0;3.0202,-1.3182,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.623,6.6183,0;-.1243,7.4851,0;-.807,7.301,0;2.7209,-2.3954,0;1.9788,-1.7251,0;2.0147,-2.4313,0;-2.6617,1.3265,0;3.0478,.0044,0;-4.0324,.7172,0;
Duplicates	DB01877
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01877.sdf