CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12392_p0_t1 (10152)

Formula C₁₆H₂₀N₃O₄S

MW 350.41

InChIKey ZZLUQLGRXVQVHU-LLAFIIBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.676

PSA 98.39

MR 91.7537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.79249

PM7_Total_Energy_ev -4141.79217

PM7_Electronic_Energy_ev -32202.54823

PM7_Dipole_Debye 21.71377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -4.545

PM7_COSMO_Area_square_ang 332.85

PM7_COSMO_Volue_cubic_ang 421.61

PM7_Electron_Affinity_ev 4.545

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -8.0195

PM7_Electronigativity_ev 8.0195

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 9.254911534033674

OPENEYE_Name dimethyl-[[4-[3-(3-nitroso-3-oxo-propyl)pyrrol-1-yl]sulfonylphenyl]methyl]ammonium

SMILES c1cc(ccc1C[NH+](C)C)S(=O)(=O)n2ccc(c2)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1ccn(c1)S(=O)(=O)c1ccc(cc1)C[NH+](C)C

InChI 1/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/p+1/fC16H20N3O4S/h18H/q+1

InChI_3D 1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,14,3,4,16,5,6,15,7,8,9,10,11,17,19,18,20,21,22,23,24/E:(1,2)(3,4)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;;s9;s8;s11s14;s11;s6s7;s12s13s15;d11;d17;;;s10s18d22d23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;;-.3065,.9518,0;1.3133,.9518,0;.4947,5.553,0;1.0015,0,0;.4977,3.5426,0;2.7619,-2.4292,0;-.5084,7.5515,0;1.4916,7.5545,0;1.5883,-.8097,0;.4931,6.553,0;2.1751,-1.6195,0;3.7566,-2.3258,0;.5008,1.5426,0;.4916,7.553,0;2.3541,-3.3422,0;4.3434,-3.1356,0;1.4993,2.5441,0;-.5007,2.5411,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.5076,7.0515,0;-.5092,8.0515,0;-1.0084,7.5507,0;1.4908,8.0545,0;1.4924,7.0545,0;1.9916,7.5553,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9931,6.5538,0;-.0069,6.5522,0;1.7703,-1.9129,0;2.58,-1.326,0;.4908,8.053,0;

Duplicates DB12392_p0_t1;DB12392_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.sdf

Formula	C₁₆H₂₀N₃O₄S
MW	350.41
InChIKey	ZZLUQLGRXVQVHU-LLAFIIBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.676
PSA	98.39
MR	91.7537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.79249
PM7_Total_Energy_ev	-4141.79217
PM7_Electronic_Energy_ev	-32202.54823
PM7_Dipole_Debye	21.71377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-4.545
PM7_COSMO_Area_square_ang	332.85
PM7_COSMO_Volue_cubic_ang	421.61
PM7_Electron_Affinity_ev	4.545
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-8.0195
PM7_Electronigativity_ev	8.0195
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	9.254911534033674
OPENEYE_Name	dimethyl-[[4-[3-(3-nitroso-3-oxo-propyl)pyrrol-1-yl]sulfonylphenyl]methyl]ammonium
SMILES	c1cc(ccc1C[NH+](C)C)S(=O)(=O)n2ccc(c2)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1ccn(c1)S(=O)(=O)c1ccc(cc1)C[NH+](C)C
InChI	1/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/p+1/fC16H20N3O4S/h18H/q+1
InChI_3D	1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,14,3,4,16,5,6,15,7,8,9,10,11,17,19,18,20,21,22,23,24/E:(1,2)(3,4)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;;s9;s8;s11s14;s11;s6s7;s12s13s15;d11;d17;;;s10s18d22d23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;;-.3065,.9518,0;1.3133,.9518,0;.4947,5.553,0;1.0015,0,0;.4977,3.5426,0;2.7619,-2.4292,0;-.5084,7.5515,0;1.4916,7.5545,0;1.5883,-.8097,0;.4931,6.553,0;2.1751,-1.6195,0;3.7566,-2.3258,0;.5008,1.5426,0;.4916,7.553,0;2.3541,-3.3422,0;4.3434,-3.1356,0;1.4993,2.5441,0;-.5007,2.5411,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;-.5076,7.0515,0;-.5092,8.0515,0;-1.0084,7.5507,0;1.4908,8.0545,0;1.4924,7.0545,0;1.9916,7.5553,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9931,6.5538,0;-.0069,6.5522,0;1.7703,-1.9129,0;2.58,-1.326,0;.4908,8.053,0;
Duplicates	DB12392_p0_t1;DB12392_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12392_p0_t1.sdf