CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12083_s0 (9817)

Formula C₉H₁₉Cl₂N₂O₅PS₂

MW 401.26

InChIKey PBUUPFTVAPUWDE-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.2407

PSA 139.43

MR 90.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.21061

PM7_Total_Energy_ev -4275.52412

PM7_Electronic_Energy_ev -30327.28142

PM7_Dipole_Debye 6.78976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 336.88

PM7_COSMO_Volue_cubic_ang 413.35

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.827053660464551

OPENEYE_Name 2-[[(2~{S},4~{S})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid

SMILES C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@]1(=O)OCC[C@@H](N1)SCCS(=O)(=O)O)CCCl

InChI 1/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/f/h12,15H

InChI_3D 1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19-/m0/s1

AuxInfo 1/1/N:1,8,9,4,5,2,6,7,3,20,21,10,11,12,13,14,16,15,17,18,19/E:(2,3)(4,5)(10,11)(15,16,17)/F:1,8,9,4,5,2,6,7,3,20,21,10,11,12,16,13,14,15,17,18,19/E:(2,3)(4,5)(10,11)(16,17)/CRV:21.6/rA:40cCCCCCCCCCNNOOOOOPSSClClHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s4;s5;s3;s4s5;;;;s2;;s10s11d12s15;s3s6;s7d13d14s16;s8;s9;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s16;/rC:;0,1.0052,0;.8675,-.4975,0;1.7002,3.4159,0;3.3255,2.8171,0;-.8981,-2.6058,0;-1.5402,-3.3725,0;1.0605,4.1844,0;4.311,2.9868,0;1.735,0,0;2.34,2.6473,0;2.7195,.8296,0;-1.4156,-4.7812,0;-2.9489,-3.4971,0;.8675,1.5129,0;-2.8243,-4.9058,0;1.735,1.0052,0;-.2561,-1.8392,0;-2.1822,-4.1392,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.1885,-.8808,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;-1.2815,-2.2848,0;-.5148,-2.9269,0;-1.1568,-3.6935,0;-1.9235,-3.0515,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;2.1676,-.2506,0;-2.6528,-5.3755,0;

Duplicates DB12083_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.sdf

Formula	C₉H₁₉Cl₂N₂O₅PS₂
MW	401.26
InChIKey	PBUUPFTVAPUWDE-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.2407
PSA	139.43
MR	90.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.21061
PM7_Total_Energy_ev	-4275.52412
PM7_Electronic_Energy_ev	-30327.28142
PM7_Dipole_Debye	6.78976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	336.88
PM7_COSMO_Volue_cubic_ang	413.35
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.827053660464551
OPENEYE_Name	2-[[(2~{S},4~{S})-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid
SMILES	C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@]1(=O)OCC[C@@H](N1)SCCS(=O)(=O)O)CCCl
InChI	1/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/f/h12,15H
InChI_3D	1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)/t9-,19-/m0/s1
AuxInfo	1/1/N:1,8,9,4,5,2,6,7,3,20,21,10,11,12,13,14,16,15,17,18,19/E:(2,3)(4,5)(10,11)(15,16,17)/F:1,8,9,4,5,2,6,7,3,20,21,10,11,12,16,13,14,15,17,18,19/E:(2,3)(4,5)(10,11)(16,17)/CRV:21.6/rA:40cCCCCCCCCCNNOOOOOPSSClClHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s4;s5;s3;s4s5;;;;s2;;s10s11d12s15;s3s6;s7d13d14s16;s8;s9;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s16;/rC:;0,1.0052,0;.8675,-.4975,0;1.7002,3.4159,0;3.3255,2.8171,0;-.8981,-2.6058,0;-1.5402,-3.3725,0;1.0605,4.1844,0;4.311,2.9868,0;1.735,0,0;2.34,2.6473,0;2.7195,.8296,0;-1.4156,-4.7812,0;-2.9489,-3.4971,0;.8675,1.5129,0;-2.8243,-4.9058,0;1.735,1.0052,0;-.2561,-1.8392,0;-2.1822,-4.1392,0;.4207,4.953,0;5.2964,3.1566,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.1885,-.8808,0;1.3159,3.096,0;2.0845,3.7357,0;3.4104,2.3243,0;3.2406,3.3098,0;-1.2815,-2.2848,0;-.5148,-2.9269,0;-1.1568,-3.6935,0;-1.9235,-3.0515,0;1.4447,4.5043,0;.6762,3.8645,0;4.3959,2.4941,0;4.2261,3.4796,0;2.1676,-.2506,0;-2.6528,-5.3755,0;
Duplicates	DB12083_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12083_s0.sdf