CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02367 (2630)

Formula C₁₆H₂₅N₃O₇S₂

MW 435.51

InChIKey ULDXUWXTVRRUND-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 2.933

PSA 158.87

MR 104.678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.33656

PM7_Total_Energy_ev -5280.7545

PM7_Electronic_Energy_ev -44296.15757

PM7_Dipole_Debye 8.09534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 395.5

PM7_COSMO_Volue_cubic_ang 475.24

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.7618049240227354

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

SMILES c1cc(ccc1OCCCC)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C

Canonical_SMILES CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C

InChI 1/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,16,8,9,11,5,6,10,7,18,19,17,20,25,23,24,21,22,26,28,27/E:(5,6)(7,8)(22,23)(24,25)/F:m/E:m/CRV:27.6,28.6/rA:53cCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s8s9;;;s12;s14;s15;s9s10;s7;s11;d7;;;;;s18;s5s16;s6s17d21d22;s13s19d23d24;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s25;/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;-2.974,8.5477,0;3.3276,-2.2697,0;-2.1072,8.049,0;-1.2404,7.5503,0;-.3736,7.0517,0;.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;3.9717,-1.0107,0;2.0686,-1.6256,0;-3.6281,.4231,0;.4931,6.553,0;.4993,2.5426,0;3.0202,-1.3182,0;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;-3.2233,8.1143,0;-2.7247,8.9811,0;-3.4074,8.797,0;2.8519,-2.4234,0;3.8034,-2.116,0;3.4814,-2.7455,0;-1.8579,8.4824,0;-2.3566,7.6156,0;-.9911,7.9837,0;-1.4898,7.117,0;-.1243,7.4851,0;-.623,6.6183,0;-2.6617,1.3265,0;3.0478,.0044,0;-4.0324,.7172,0;

Duplicates DB02367

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.sdf

Formula	C₁₆H₂₅N₃O₇S₂
MW	435.51
InChIKey	ULDXUWXTVRRUND-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	2.933
PSA	158.87
MR	104.678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.33656
PM7_Total_Energy_ev	-5280.7545
PM7_Electronic_Energy_ev	-44296.15757
PM7_Dipole_Debye	8.09534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	395.5
PM7_COSMO_Volue_cubic_ang	475.24
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.7618049240227354
OPENEYE_Name	(1~{S},2~{R},4~{S})-1-(4-butoxyphenyl)sulfonyl-4-(methanesulfonamido)pyrrolidine-2-carbohydroxamic acid
SMILES	c1cc(ccc1OCCCC)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
Canonical_SMILES	CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C
InChI	1/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,16,8,9,11,5,6,10,7,18,19,17,20,25,23,24,21,22,26,28,27/E:(5,6)(7,8)(22,23)(24,25)/F:m/E:m/CRV:27.6,28.6/rA:53cCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s8s9;;;s12;s14;s15;s9s10;s7;s11;d7;;;;;s18;s5s16;s6s17d21d22;s13s19d23d24;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s25;/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;-2.974,8.5477,0;3.3276,-2.2697,0;-2.1072,8.049,0;-1.2404,7.5503,0;-.3736,7.0517,0;.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;3.9717,-1.0107,0;2.0686,-1.6256,0;-3.6281,.4231,0;.4931,6.553,0;.4993,2.5426,0;3.0202,-1.3182,0;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;-3.2233,8.1143,0;-2.7247,8.9811,0;-3.4074,8.797,0;2.8519,-2.4234,0;3.8034,-2.116,0;3.4814,-2.7455,0;-1.8579,8.4824,0;-2.3566,7.6156,0;-.9911,7.9837,0;-1.4898,7.117,0;-.1243,7.4851,0;-.623,6.6183,0;-2.6617,1.3265,0;3.0478,.0044,0;-4.0324,.7172,0;
Duplicates	DB02367
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02367.sdf