CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38692_s0 (12446)

Formula C₉H₁₈NO₃PS₂

MW 283.34

InChIKey DUFVKSUJRWYZQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.7694

PSA 107.02

MR 75.5935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.89464

PM7_Total_Energy_ev -2952.17271

PM7_Electronic_Energy_ev -19030.97754

PM7_Dipole_Debye 3.54414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 278.3

PM7_COSMO_Volue_cubic_ang 330.72

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.817645754119138

OPENEYE_Name 3-[ethoxy-[(1~{R})-1-methylpropyl]sulfanyl-phosphoryl]thiazolidin-2-one

SMILES C1(=O)N(CCS1)P(=O)(OCC)SC(C)CC

Canonical_SMILES CCO[P@@](=O)(N1CCSC1=O)S[C@@H](CC)C

InChI 1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

InChI_3D 1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3/t8-,14+/m1/s1

AuxInfo 1/0/N:4,5,6,7,8,2,3,9,1,10,11,12,13,14,15,16/rA:34cCCCCCCCCCNOOOPSSHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s5;s6s7;s1s2;d1;;s8;s10d12s13;s1s3;s9s14;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;4.3814,-1.2553,0;-.8408,-2.5703,0;1.9523,-3.0159,0;3.5717,-1.8422,0;-.0311,-1.9834,0;2.762,-2.4291,0;1.0014,0,0;2.2646,1.2597,0;2.3979,-.2228,0;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;2.1751,-1.6194,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.0879,-.8505,0;4.6748,-1.6602,0;4.7862,-.9619,0;-1.1342,-2.1654,0;-.5474,-2.9751,0;-1.2456,-2.8637,0;1.6589,-2.6111,0;2.2457,-3.4208,0;1.5474,-3.3094,0;3.8651,-2.247,0;3.2782,-1.4374,0;-.3245,-1.5786,0;.2623,-2.3883,0;3.0554,-2.8339,0;

Duplicates ChEBI38692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.sdf

Formula	C₉H₁₈NO₃PS₂
MW	283.34
InChIKey	DUFVKSUJRWYZQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.7694
PSA	107.02
MR	75.5935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.89464
PM7_Total_Energy_ev	-2952.17271
PM7_Electronic_Energy_ev	-19030.97754
PM7_Dipole_Debye	3.54414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	278.3
PM7_COSMO_Volue_cubic_ang	330.72
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.817645754119138
OPENEYE_Name	3-[ethoxy-[(1~{R})-1-methylpropyl]sulfanyl-phosphoryl]thiazolidin-2-one
SMILES	C1(=O)N(CCS1)P(=O)(OCC)SC(C)CC
Canonical_SMILES	CCO[P@@](=O)(N1CCSC1=O)S[C@@H](CC)C
InChI	1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3/t8-,14+/m1/s1
AuxInfo	1/0/N:4,5,6,7,8,2,3,9,1,10,11,12,13,14,15,16/rA:34cCCCCCCCCCNOOOPSSHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s5;s6s7;s1s2;d1;;s8;s10d12s13;s1s3;s9s14;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;4.3814,-1.2553,0;-.8408,-2.5703,0;1.9523,-3.0159,0;3.5717,-1.8422,0;-.0311,-1.9834,0;2.762,-2.4291,0;1.0014,0,0;2.2646,1.2597,0;2.3979,-.2228,0;.7786,-1.3965,0;1.5883,-.8097,0;.5007,1.5426,0;2.1751,-1.6194,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.0879,-.8505,0;4.6748,-1.6602,0;4.7862,-.9619,0;-1.1342,-2.1654,0;-.5474,-2.9751,0;-1.2456,-2.8637,0;1.6589,-2.6111,0;2.2457,-3.4208,0;1.5474,-3.3094,0;3.8651,-2.247,0;3.2782,-1.4374,0;-.3245,-1.5786,0;.2623,-2.3883,0;3.0554,-2.8339,0;
Duplicates	ChEBI38692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38692_s0.sdf