CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38680_s0 (12440)

Formula C₁₃H₂₂NO₃PS

MW 303.36

InChIKey ZCJPOPBZHLUFHF-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.6292

PSA 82.67

MR 81.3992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.62646

PM7_Total_Energy_ev -3320.71113

PM7_Electronic_Energy_ev -23051.22427

PM7_Dipole_Debye 3.14656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 328.14

PM7_COSMO_Volue_cubic_ang 369.77

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.4531540050858234

OPENEYE_Name ~{N}-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine

SMILES c1cc(c(cc1OP(=O)(NC(C)C)OCC)C)SC

Canonical_SMILES CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C

InChI 1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/t18-/m1/s1

AuxInfo 1/1/N:8,9,10,7,11,12,1,2,3,13,4,5,6,14,15,17,16,18,19/E:(2,3)/F:m/E:m/rA:41cCCCCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s8;s9s10;s13;;s5;s12;s14d15s16s17;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.4641,-3,0;-1.634,-2.366,0;-.634,-3.366,0;-.866,3.5104,0;2.5981,-2.5,0;-.634,-2.366,0;.366,-2.366,0;1.366,-.634,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;-1.634,-1.866,0;-1.634,-2.866,0;-2.134,-2.366,0;-.134,-3.366,0;-1.134,-3.366,0;-.634,-3.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.8481,-2.067,0;2.3481,-2.933,0;-.634,-1.866,0;.616,-2.799,0;

Duplicates ChEBI38680_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.sdf

Formula	C₁₃H₂₂NO₃PS
MW	303.36
InChIKey	ZCJPOPBZHLUFHF-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.6292
PSA	82.67
MR	81.3992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.62646
PM7_Total_Energy_ev	-3320.71113
PM7_Electronic_Energy_ev	-23051.22427
PM7_Dipole_Debye	3.14656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	328.14
PM7_COSMO_Volue_cubic_ang	369.77
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.4531540050858234
OPENEYE_Name	~{N}-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]propan-2-amine
SMILES	c1cc(c(cc1OP(=O)(NC(C)C)OCC)C)SC
Canonical_SMILES	CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C
InChI	1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/t18-/m1/s1
AuxInfo	1/1/N:8,9,10,7,11,12,1,2,3,13,4,5,6,14,15,17,16,18,19/E:(2,3)/F:m/E:m/rA:41cCCCCCCCCCCCCCNOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s8;s9s10;s13;;s5;s12;s14d15s16s17;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.4641,-3,0;-1.634,-2.366,0;-.634,-3.366,0;-.866,3.5104,0;2.5981,-2.5,0;-.634,-2.366,0;.366,-2.366,0;1.366,-.634,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;3.7141,-2.567,0;3.2141,-3.433,0;3.8971,-3.25,0;-1.634,-1.866,0;-1.634,-2.866,0;-2.134,-2.366,0;-.134,-3.366,0;-1.134,-3.366,0;-.634,-3.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.8481,-2.067,0;2.3481,-2.933,0;-.634,-1.866,0;.616,-2.799,0;
Duplicates	ChEBI38680_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38680_s0.sdf