CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38578 (12391)

Formula C₉H₁₀ClN₂O₅PS

MW 324.68

InChIKey VNKBTWQZTQIWDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.7345

PSA 118.67

MR 72.5795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.08275

PM7_Total_Energy_ev -3709.15175

PM7_Electronic_Energy_ev -22711.94542

PM7_Dipole_Debye 3.51602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 287.24

PM7_COSMO_Volue_cubic_ang 324.26

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.3924408200426974

OPENEYE_Name 6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)oxazolo[4,5-b]pyridin-2-one

SMILES c1c2c(ncc1Cl)n(c(=O)o2)CSP(=O)(OC)OC

Canonical_SMILES COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC

InChI 1/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3

InChI_3D 1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,9,4,3,5,6,19,10,11,12,13,15,16,14,17,18/E:(1,2)(15,16)/rA:29nCCCCCCCCCNNOOOOOPSClHHHHHHHHHH/rB:;d1;s1d2;s3;;;;;s2d5;s5s6s9;d6;;s3s6;s7;s8;d13s15s16;s9s17;s4;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;/rC:.868,1.5138,0;;1.736,1.0058,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.7186,-3.7837,0;5.5229,-2.5478,0;3.0028,-1.2636,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;3.9297,-4.1168,0;2.6938,1.3169,0;2.6696,-3.4747,0;4.5718,-2.8567,0;3.6207,-3.1657,0;3.3117,-2.2146,0;-.8675,1.5032,0;.868,2.0138,0;-.4327,-.2506,0;1.8731,-4.2592,0;1.5641,-3.3081,0;1.243,-3.9381,0;5.3684,-2.0722,0;5.6773,-3.0233,0;5.9984,-2.3933,0;3.4783,-1.1091,0;2.5272,-1.4181,0;

Duplicates ChEBI38578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.sdf

Formula	C₉H₁₀ClN₂O₅PS
MW	324.68
InChIKey	VNKBTWQZTQIWDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.7345
PSA	118.67
MR	72.5795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.08275
PM7_Total_Energy_ev	-3709.15175
PM7_Electronic_Energy_ev	-22711.94542
PM7_Dipole_Debye	3.51602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	287.24
PM7_COSMO_Volue_cubic_ang	324.26
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.3924408200426974
OPENEYE_Name	6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)oxazolo[4,5-b]pyridin-2-one
SMILES	c1c2c(ncc1Cl)n(c(=O)o2)CSP(=O)(OC)OC
Canonical_SMILES	COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC
InChI	1/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
InChI_3D	1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,9,4,3,5,6,19,10,11,12,13,15,16,14,17,18/E:(1,2)(15,16)/rA:29nCCCCCCCCCNNOOOOOPSClHHHHHHHHHH/rB:;d1;s1d2;s3;;;;;s2d5;s5s6s9;d6;;s3s6;s7;s8;d13s15s16;s9s17;s4;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;/rC:.868,1.5138,0;;1.736,1.0058,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.7186,-3.7837,0;5.5229,-2.5478,0;3.0028,-1.2636,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;3.9297,-4.1168,0;2.6938,1.3169,0;2.6696,-3.4747,0;4.5718,-2.8567,0;3.6207,-3.1657,0;3.3117,-2.2146,0;-.8675,1.5032,0;.868,2.0138,0;-.4327,-.2506,0;1.8731,-4.2592,0;1.5641,-3.3081,0;1.243,-3.9381,0;5.3684,-2.0722,0;5.6773,-3.0233,0;5.9984,-2.3933,0;3.4783,-1.1091,0;2.5272,-1.4181,0;
Duplicates	ChEBI38578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38578.sdf