CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3904 (1553)

Formula C₂₈H₃₂Cl₂O₁₀P₂S₂

MW 725.53

InChIKey KPPSNIXPCINDBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 8.3628

PSA 191.78

MR 173.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.15256

PM7_Total_Energy_ev -8063.85675

PM7_Electronic_Energy_ev -79390.96331

PM7_Dipole_Debye 0.9926

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 625.32

PM7_COSMO_Volue_cubic_ang 772.96

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.2223370153291255

OPENEYE_Name 1,11-dichloro-6,16-bis(diethoxyphosphinothioyloxy)-2,12-dimethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione

SMILES c1cc(cc2c1C3(C(C(=O)O2)(C4(C3(C(=O)Oc5c4ccc(c5)OP(=S)(OCC)OCC)Cl)C)Cl)C)OP(=S)(OCC)OCC

Canonical_SMILES CCOP(=S)(Oc1ccc2c(c1)OC(=O)[C@]1([C@@]2(C)[C@@]2([C@]1(C)c1ccc(cc1OC2=O)OP(=S)(OCC)OCC)Cl)Cl)OCC

InChI 1/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3

InChI_3D 1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1

AuxInfo 1/0/N:21,22,23,24,19,20,25,26,27,28,3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,16,17,18,43,44,29,30,35,36,37,38,31,32,33,34,39,40,41,42/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPPSSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;s7;s8;s13s15s16;s14s15s16;s15;s16;;;;;s21;s22;s23;s24;d13;d14;s9s13;s10s14;s11;s12;s25;s26;s27;s28;s33s35s36;s34s37s38;d39;d40;s17;s18;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;4,2.7321,0;-.5,-.866,0;4.5,3.5981,0;1,-1.7321,0;3,4.4641,0;1,0,0;3,2.7321,0;1.5,-.866,0;2.5,3.5981,0;0,-1.7321,0;4,4.4641,0;3,0,0;1,2.7321,0;1.5,.866,0;2.5,1.866,0;2.5,.866,0;1.5,1.866,0;-.1904,1.319,0;4.1904,1.4131,0;-1.875,-6.2476,0;-4.875,-3.2476,0;5.875,8.9796,0;8.875,5.9796,0;-1.875,-5.2476,0;-3.875,-3.2476,0;5.875,7.9796,0;7.875,5.9796,0;4,0,0;0,2.7321,0;2.5,-.866,0;1.5,3.5981,0;-.875,-3.2476,0;4.875,5.9796,0;-1.875,-4.2476,0;-2.875,-3.2476,0;5.875,6.9796,0;6.875,5.9796,0;-1.875,-3.2476,0;5.875,5.9796,0;-1.875,-2.2476,0;5.875,4.9796,0;2,0,0;2,2.7321,0;-.25,.433,0;4.25,2.299,0;-1,-.866,0;5,3.5981,0;1.25,-2.1651,0;2.75,4.8971,0;-.3198,.836,0;-.061,1.8019,0;-.6733,1.4484,0;4.3198,1.8961,0;4.061,.9301,0;4.6733,1.2837,0;-1.375,-6.2476,0;-1.875,-6.7476,0;-2.375,-6.2476,0;-4.875,-2.7476,0;-4.875,-3.7476,0;-5.375,-3.2476,0;5.375,8.9796,0;6.375,8.9796,0;5.875,9.4796,0;8.875,6.4796,0;8.875,5.4796,0;9.375,5.9796,0;-2.375,-5.2476,0;-1.375,-5.2476,0;-3.875,-2.7476,0;-3.875,-3.7476,0;6.375,7.9796,0;5.375,7.9796,0;7.875,5.4796,0;7.875,6.4796,0;

Duplicates ChEBI3904;ChEBI3905

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.sdf

Formula	C₂₈H₃₂Cl₂O₁₀P₂S₂
MW	725.53
InChIKey	KPPSNIXPCINDBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	8.3628
PSA	191.78
MR	173.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.15256
PM7_Total_Energy_ev	-8063.85675
PM7_Electronic_Energy_ev	-79390.96331
PM7_Dipole_Debye	0.9926
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	625.32
PM7_COSMO_Volue_cubic_ang	772.96
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.2223370153291255
OPENEYE_Name	1,11-dichloro-6,16-bis(diethoxyphosphinothioyloxy)-2,12-dimethyl-9,19-dioxapentacyclo[10.8.0.0^{2,11}.0^{3,8}.0^{13,18}]icosa-3(8),4,6,13(18),14,16-hexaene-10,20-dione
SMILES	c1cc(cc2c1C3(C(C(=O)O2)(C4(C3(C(=O)Oc5c4ccc(c5)OP(=S)(OCC)OCC)Cl)C)Cl)C)OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ccc2c(c1)OC(=O)[C@]1([C@@]2(C)[C@@]2([C@]1(C)c1ccc(cc1OC2=O)OP(=S)(OCC)OCC)Cl)Cl)OCC
InChI	1/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3
InChI_3D	1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1
AuxInfo	1/0/N:21,22,23,24,19,20,25,26,27,28,3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,16,17,18,43,44,29,30,35,36,37,38,31,32,33,34,39,40,41,42/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPPSSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;s7;s8;s13s15s16;s14s15s16;s15;s16;;;;;s21;s22;s23;s24;d13;d14;s9s13;s10s14;s11;s12;s25;s26;s27;s28;s33s35s36;s34s37s38;d39;d40;s17;s18;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;4,2.7321,0;-.5,-.866,0;4.5,3.5981,0;1,-1.7321,0;3,4.4641,0;1,0,0;3,2.7321,0;1.5,-.866,0;2.5,3.5981,0;0,-1.7321,0;4,4.4641,0;3,0,0;1,2.7321,0;1.5,.866,0;2.5,1.866,0;2.5,.866,0;1.5,1.866,0;-.1904,1.319,0;4.1904,1.4131,0;-1.875,-6.2476,0;-4.875,-3.2476,0;5.875,8.9796,0;8.875,5.9796,0;-1.875,-5.2476,0;-3.875,-3.2476,0;5.875,7.9796,0;7.875,5.9796,0;4,0,0;0,2.7321,0;2.5,-.866,0;1.5,3.5981,0;-.875,-3.2476,0;4.875,5.9796,0;-1.875,-4.2476,0;-2.875,-3.2476,0;5.875,6.9796,0;6.875,5.9796,0;-1.875,-3.2476,0;5.875,5.9796,0;-1.875,-2.2476,0;5.875,4.9796,0;2,0,0;2,2.7321,0;-.25,.433,0;4.25,2.299,0;-1,-.866,0;5,3.5981,0;1.25,-2.1651,0;2.75,4.8971,0;-.3198,.836,0;-.061,1.8019,0;-.6733,1.4484,0;4.3198,1.8961,0;4.061,.9301,0;4.6733,1.2837,0;-1.375,-6.2476,0;-1.875,-6.7476,0;-2.375,-6.2476,0;-4.875,-2.7476,0;-4.875,-3.7476,0;-5.375,-3.2476,0;5.375,8.9796,0;6.375,8.9796,0;5.875,9.4796,0;8.875,6.4796,0;8.875,5.4796,0;9.375,5.9796,0;-2.375,-5.2476,0;-1.375,-5.2476,0;-3.875,-2.7476,0;-3.875,-3.7476,0;6.375,7.9796,0;5.375,7.9796,0;7.875,5.4796,0;7.875,6.4796,0;
Duplicates	ChEBI3904;ChEBI3905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3904.sdf